molparm::molparam_ace


Molecule
ID
Molecule
Name
Number of
Isotopes
Isotope
ID
Isotope
Name
Molecular
Weight
ntpwid
a
expmol
b
nmode
Frequencies (cm-1 of the Normal Vibrations
and degrees of degeneracy (in parentheses)
1H2O 31H (16)O H 18.01-11.53 w0=3657(1), w1=1595(1), w2=3756(1),
2H (18)O H 20.01-11.53 w0=3657(1), w1=1595(1), w2=3756(1),
3H (17)O H 19.01-11.53 w0=3657(1), w1=1595(1), w2=3756(1),
2CO2 81(16)O (12)C (16)O 43.99-113 w0=1388(1), w1=667(2), w2=2349(1),
2(16)O (13)C (16)O 44.99-113 w0=1388(1), w1=667(2), w2=2349(1),
3(16)O (12)C (18)O 45.99-113 w0=1388(1), w1=667(2), w2=2349(1),
4(16)O (12)C (17)O 44.99-113 w0=1388(1), w1=667(2), w2=2349(1),
5(16)O (13)C (18)O 47-113 w0=1388(1), w1=667(2), w2=2349(1),
6(16)O (13)C (17)O 46-113 w0=1388(1), w1=667(2), w2=2349(1),
7(18)O (12)C (18)O 48-113 w0=1388(1), w1=667(2), w2=2349(1),
8(17)O (12)C (18)O 47-113 w0=1388(1), w1=667(2), w2=2349(1),
3O3 51(16)O (16)O (16)O 47.98-11.53 w0=1103(1), w1=701(1), w2=1042(1),
2(16)O (16)O (18)O 49.99-11.53 w0=1090(1), w1=685(1), w2=1028(1),
3(16)O (18)O (16)O 49.99-11.53 w0=1074(1), w1=693(1), w2=1008(1),
4(16)O (16)O (17)O 48.99-11.53 w0=1036(1), w1=692(1), w2=1095(1),
5(16)O (17)O (16)O 48.99-11.53 w0=1024(1), w1=697(1), w2=1088(1),
4N2O 81(14)N (14)N (16)O 44-113 w0=2224(1), w1=589(2), w2=1285(1),
2(14)N (15)N (16)O 45-113 w0=2178(1), w1=575(2), w2=1280(1),
3(15)N (14)N (16)O 45-113 w0=2202(1), w1=585(2), w2=1270(1),
4(14)N (14)N (18)O 46.01-113 w0=2217(1), w1=584(2), w2=1247(1),
5(14)N (14)N (17)O 45.01-113 w0=2220(1), w1=586(2), w2=1265(1),
6(15)N (15)N (16)O 46-113 w0=2155(1), w1=572(2), w2=1265(1),
7(14)N (15)N (18)O 47-113 w0=2171(1), w1=565(2), w2=1260(1),
8(15)N (14)N (18)O 47-113 w0=2194(1), w1=565(2), w2=1260(1),
5CO 51(12)C (16)O 27.99-111 w0=2143(1),
2(13)C (16)O 29-111 w0=2143(1),
3(12)C (18)O 30-111 w0=2143(1),
4(12)C (17)O 29-111 w0=2143(1),
5(13)C (18)O 31-111 w0=2143(1),
6CH4 31(12)C H4 16.03-11.54 w0=2917(1), w1=1533(2), w2=3019(3), w3=1311(3),
2(13)C H4 17.03-11.54 w0=2917(1), w1=1533(2), w2=3019(3), w3=1311(3),
3(12)C H3 D 17.04-11.54 w0=2917(1), w1=1533(2), w2=3019(3), w3=1311(3),
7O2 31(16)O (16)O 31.99-111 w0=1556(1),
2(16)O (18)O 33.99-111 w0=1556(1),
3(16)O (17)O 32.99-111 w0=1556(1),
8NO 31(14)N (16)O 30-111 w0=1876(1),
2(15)N (16)O 30.99-111 w0=1876(1),
3(14)N (18)O 32-111 w0=1876(1),
9SO2 21(32)S (16)O2 63.96-11.53 w0=1152(1), w1=518(1), w2=1362(1),
2(34)S (16)O2 65.96-11.53 w0=1152(1), w1=518(1), w2=1362(1),
10NO2 11(14)N (16)O2 45.99-11.53 w0=1320(1), w1=750(1), w2=1617(1),
11NH3 21(14)N H3 17.03-11.54 w0=3337(1), w1=950(1), w2=3444(2), w3=1630(2),
2(15)N H3 18.02-11.54 w0=3337(1), w1=950(1), w2=3444(2), w3=1630(2),
12HNO3 11H (14)N (16)O3 63-11.59 w0=3550(1), w1=1710(1), w2=1303(1), w3=1326(1), w4=879(1), w5=647(1), w6=579(1), w7=762(1), w8=456(1),
13OH 31(16)O H 17-111 w0=3570(1),
2(18)O H 19.01-111 w0=3570(1),
3(16)O D 18.01-111 w0=3570(1),
14HF 11H (19)F 20.01-111 w0=3961(1),
15HCl 21H (35)Cl 35.98-111 w0=2886(1),
2H (37)Cl 37.97-111 w0=2886(1),
16HBr 21H (79)Br 79.93-111 w0=2559(1),
2H (81)Br 81.92-111 w0=2559(1),
17HI 11H (127)I 127.91-111 w0=2230(1),
18ClO 21(35)Cl (16)O 50.96-111 w0=842(1),
2(37)Cl (16)O 52.96-111 w0=842(1),
19OCS 41(16)O (12)C (32)S 59.97-113 w0=859(1), w1=520(2), w2=2062(1),
2(16)O (12)C (34)S 61.96-113 w0=859(1), w1=520(2), w2=2062(1),
3(16)O (13)C (32)S 60.97-113 w0=859(1), w1=520(2), w2=2062(1),
4(18)O (12)C (32)S 61.97-113 w0=859(1), w1=520(2), w2=2062(1),
20H2CO 31H2 (12)C (16)O 30.01-11.56 w0=2782(1), w1=1746(1), w2=1500(1), w3=1167(1), w4=2843(1), w5=1249(1),
2H2 (13)C (16)O 31.01-11.56 w0=2782(1), w1=1746(1), w2=1500(1), w3=1167(1), w4=2843(1), w5=1249(1),
3H2 (12)C (18)O 32.01-11.56 w0=2782(1), w1=1746(1), w2=1500(1), w3=1167(1), w4=2843(1), w5=1249(1),
21HOCl 21H (16)O (35)Cl 51.97-11.53 w0=3609(1), w1=1239(1), w2=724(1),
2H (16)O (37)Cl 53.97-11.53 w0=3609(1), w1=1239(1), w2=724(1),
22N2 11(14)N2 28.01-111 w0=2330(1),
23HCN 31H (12)C (14)N 27.01-113 w0=3311(1), w1=713(2), w2=2097(1),
2H (13)C (14)N 28.01-113 w0=3311(1), w1=713(2), w2=2097(1),
3H (12)C (15)N 28.01-113 w0=3311(1), w1=713(2), w2=2097(1),
24CH3Cl 21(12)C H3 (35)Cl 49.99-11.56 w0=2968(1), w1=1355(1), w2=733(1), w3=3039(2), w4=1452(2), w5=1018(2),
2(12)C H3 (37)Cl 51.99-11.56 w0=2968(1), w1=1355(1), w2=733(1), w3=3039(2), w4=1452(2), w5=1018(2),
25H2O2 11H2 (16)O2 34.01-125 w0=3607(1), w1=1394(1), w2=863(1), w3=3608(1), w4=1266(1),
26C2H2 21(12)C2 H2 26.02-115 w0=3374(1), w1=1974(1), w2=3289(1), w3=612(2), w4=730(2),
2(12)C (13)C H2 27.02-115 w0=3374(1), w1=1974(1), w2=3289(1), w3=612(2), w4=730(2),
27C2H6 11(12)C2 H6 30.05-11.911 w0=2896(1), w1=1379(1), w2=995(1), w3=2954(1), w4=1388(1), w5=2985(2), w6=1472(2), w7=822(2), w8=2969(2), w9=1468(2), w10=1192(2),
28PH311(30)P H333.997-1-10
29COF2 11(12)C (16)O (19)F2 65.99-11.56 w0=1944(1), w1=963(1), w2=582(1), w3=1242(1), w4=619(1), w5=774(1),
30SF6 11(32)S (19)F6 145.96-11.56 w0=774(1), w1=642(2), w2=948(3), w3=615(3), w4=523(3), w5=346(3),
31H2S 11H2 (32)S 33.99-11.53 w0=2615(1), w1=1183(1), w2=2626(1),
32HCOOH 11H (12)C (16)O (16)O H 46.01-11.59 w0=3570(1), w1=2943(1), w2=1770(1), w3=1387(1), w4=1229(1), w5=1105(1), w6=625(1), w7=1033(1), w8=638(1),
33HO2 11H (16)O2 33-11.53 w0=1098(1), w1=1392(1), w2=3436(1),
34O11(16)O15.994-1-10
35ClONO2 21(35)Cl (16)O N (16)O2 97.44-12.238 w0=711(1), w1=270(1), w2=434(1), w3=560(1), w4=780(1), w5=809(1), w6=1292(1), w7=1735(1),
2(37)Cl (16)O N (16)O2 99.44-12.238 w0=711(1), w1=270(1), w2=434(1), w3=560(1), w4=780(1), w5=809(1), w6=1292(1), w7=1735(1),
36NO+11(14)N (16)O30.006-1-10
37HOBr11H (16)O (80)Br96.911-1-10
38C2H4 11(12)C2 H4 28.03-11.512 w0=3026(1), w1=1623(1), w2=1342(1), w3=1023(1), w4=3103(1), w5=1236(1), w6=949(1), w7=943(1), w8=3106(1), w9=826(1), w10=2989(1), w11=1444(1),
39HONO 11H (16)O (14)N (16)O 47-11.56 w0=540(1), w1=593(1), w2=790(1), w3=1263(1), w4=1699(1), w5=3590(1),
40HO2NO2 11H (16)O2 (14)N (16)O2 78.99-1211 w0=200(1), w1=400(1), w2=500(1), w3=633(1), w4=735(1), w5=803(1), w6=880(1), w7=1304(1), w8=1396(1), w9=1728(1), w10=3540(1),
41N2O5 11(14)N2 (16)O5 107.98-129 w0=1728(2), w1=743(2), w2=353(2), w3=1338(1), w4=614(1), w5=85(1), w6=577(1), w7=1247(1), w8=860(1),
42CH3F 11(12)C H3 (19)F 34.02-11.56 w0=2930(1), w1=1464(1), w2=1049(1), w3=3006(2), w4=1467(2), w5=1182(2),
43CF4 11(12)C (19)F4 87.99-11.54 w0=909(1), w1=435(2), w2=1283(3), w3=632(3),
44CCl2F2 11(12)C Cl (19)F2 120.89-11.59 w0=1102(1), w1=667(1), w2=468(1), w3=262(1), w4=321(1), w5=1161(1), w6=462(1), w7=923(1), w8=437(1),
45CCl3F 11(12)C Cl3 (19)F 137.34-11.56 w0=1083(1), w1=535(1), w2=351(1), w3=847(2), w4=395(2), w5=243(2),
46CH3CCl3 11(12)C H3 (12)C Cl3 133.37-1212 w0=344(1), w1=526(1), w2=1010(1), w3=1386(1), w4=2951(1), w5=239(2), w6=303(2), w7=724(2), w8=1088(2), w9=1455(2), w10=3013(2), w11=239(2),
47CCl4 11(12)C Cl4 153.79-11.54 w0=459(1), w1=217(2), w2=799(3), w3=314(3),
48CFClO 11(12)C (19)F Cl (16)O 82.44-11.56 w0=1868(1), w1=1095(1), w2=776(1), w3=501(1), w4=415(1), w5=667(1),
49CHF2Cl 11(12)C H (19)F2 Cl 86.45-11.59 w0=3023(1), w1=422(1), w2=1178(1), w3=595(1), w4=365(1), w5=1311(1), w6=809(1), w7=1347(1), w8=1116(1),
50COCl2 11(12)C (16)O Cl2 98.89-11.56 w0=1830(1), w1=574(1), w2=303(1), w3=849(1), w4=445(1), w5=586(1),
51CH3Br 21(12)C H3 (79)Br 93.94-11.56 w0=2973(1), w1=1306(1), w2=611(1), w3=3056(2), w4=1443(2), w5=955(2),
2(12)C H3 (81)Br 95.94-11.56 w0=2973(1), w1=1306(1), w2=611(1), w3=3056(2), w4=1443(2), w5=955(2),
52CH3I 11(12)C H3 (127)I 141.93-11.56 w0=2933(1), w1=1252(1), w2=533(1), w3=3060(2), w4=1436(2), w5=882(2),
53CHFCl2 11(12)C H (19)F Cl2 102.9-11.59 w0=3024(1), w1=1315(1), w2=1079(1), w3=744(1), w4=458(1), w5=277(1), w6=1238(1), w7=807(1), w8=367(1),
54HDO 21H D (16)O 19.02-11.53 w0=1403(1), w1=2724(1), w2=3708(1),
2H D (18)O 21.02-11.53 w0=1403(1), w1=2724(1), w2=3708(1),
55C2F611C2F6138.012-1-10
56CClF311CClF3104.459-1-10
57C2Cl2F311C2Cl2F3151.923-1-10
58C2Cl2F411C2Cl2F4170.922-1-10
59C2ClF511C2ClF5154.467-1-10
60CHCl2CF311CHCl2CF3152.931-1-10
61CHClFCF311CHClFCF3136.477-1-10
62CF3CCl2F11CF3CCl2F170.922-1-10
63CH3CClF211CH3CClF2100.496-1-10
64CHCl2CF2CF311CHCl2CF2CF3202.939-1-10
65CClF2CF2CHClF11CClF2CF2CHClF202.939-1-10
66CH2F211CH2F252.024-1-10
67CHF2CF311CHF2CF3120.022-1-10
68CHF2CHF211CHF2CHF2102.031-1-10
69CFH2CF311CFH2CF3102.031-1-10
70CF3CH311CF3CH384.041-1-10
71CH3CHF211CH3CHF266.05-1-10