molparm::molparam_ods
Modes?
| Molecule ID | Molecule Name | Number of Isotopes | Isotope ID | Isotope Name | Molecular Weight | ntpwid a | expmol b | nmode |
|---|---|---|---|---|---|---|---|---|
| 1 | H2O | 3 | 1 | H (16)O H | 18.01 | -1 | 1.5 | 3 |
| 2 | H (18)O H | 20.01 | -1 | 1.5 | 3 | |||
| 3 | H (17)O H | 19.01 | -1 | 1.5 | 3 | |||
| 2 | CO2 | 8 | 1 | (16)O (12)C (16)O | 43.99 | -1 | 1 | 3 |
| 2 | (16)O (13)C (16)O | 44.99 | -1 | 1 | 3 | |||
| 3 | (16)O (12)C (18)O | 45.99 | -1 | 1 | 3 | |||
| 4 | (16)O (12)C (17)O | 44.99 | -1 | 1 | 3 | |||
| 5 | (16)O (13)C (18)O | 47 | -1 | 1 | 3 | |||
| 6 | (16)O (13)C (17)O | 46 | -1 | 1 | 3 | |||
| 7 | (18)O (12)C (18)O | 48 | -1 | 1 | 3 | |||
| 8 | (17)O (12)C (18)O | 47 | -1 | 1 | 3 | |||
| 3 | O3 | 5 | 1 | (16)O (16)O (16)O | 47.98 | -1 | 1.5 | 3 |
| 2 | (16)O (16)O (18)O | 49.99 | -1 | 1.5 | 3 | |||
| 3 | (16)O (18)O (16)O | 49.99 | -1 | 1.5 | 3 | |||
| 4 | (16)O (16)O (17)O | 48.99 | -1 | 1.5 | 3 | |||
| 5 | (16)O (17)O (16)O | 48.99 | -1 | 1.5 | 3 | |||
| 4 | N2O | 8 | 1 | (14)N (14)N (16)O | 44 | -1 | 1 | 3 |
| 2 | (14)N (15)N (16)O | 45 | -1 | 1 | 3 | |||
| 3 | (15)N (14)N (16)O | 45 | -1 | 1 | 3 | |||
| 4 | (14)N (14)N (18)O | 46.01 | -1 | 1 | 3 | |||
| 5 | (14)N (14)N (17)O | 45.01 | -1 | 1 | 3 | |||
| 6 | (15)N (15)N (16)O | 46 | -1 | 1 | 3 | |||
| 7 | (14)N (15)N (18)O | 47 | -1 | 1 | 3 | |||
| 8 | (15)N (14)N (18)O | 47 | -1 | 1 | 3 | |||
| 5 | CO | 5 | 1 | (12)C (16)O | 27.99 | -1 | 1 | 1 |
| 2 | (13)C (16)O | 29 | -1 | 1 | 1 | |||
| 3 | (12)C (18)O | 30 | -1 | 1 | 1 | |||
| 4 | (12)C (17)O | 29 | -1 | 1 | 1 | |||
| 5 | (13)C (18)O | 31 | -1 | 1 | 1 | |||
| 6 | CH4 | 3 | 1 | (12)C H4 | 16.03 | -1 | 1.5 | 4 |
| 2 | (13)C H4 | 17.03 | -1 | 1.5 | 4 | |||
| 3 | (12)C H3 D | 17.04 | -1 | 1.5 | 4 | |||
| 7 | O2 | 3 | 1 | (16)O (16)O | 31.99 | -1 | 1 | 1 |
| 2 | (16)O (18)O | 33.99 | -1 | 1 | 1 | |||
| 3 | (16)O (17)O | 32.99 | -1 | 1 | 1 | |||
| 8 | NO | 3 | 1 | (14)N (16)O | 30 | -1 | 1 | 1 |
| 2 | (15)N (16)O | 30.99 | -1 | 1 | 1 | |||
| 3 | (14)N (18)O | 32 | -1 | 1 | 1 | |||
| 9 | SO2 | 2 | 1 | (32)S (16)O2 | 63.96 | -1 | 1.5 | 3 |
| 2 | (34)S (16)O2 | 65.96 | -1 | 1.5 | 3 | |||
| 10 | NO2 | 1 | 1 | (14)N (16)O2 | 45.99 | -1 | 1.5 | 3 |
| 11 | NH3 | 2 | 1 | (14)N H3 | 17.03 | -1 | 1.5 | 4 |
| 2 | (15)N H3 | 18.02 | -1 | 1.5 | 4 | |||
| 12 | HNO3 | 1 | 1 | H (14)N (16)O3 | 63 | -1 | 1.5 | 9 |
| 13 | OH | 3 | 1 | (16)O H | 17 | -1 | 1 | 1 |
| 2 | (18)O H | 19.01 | -1 | 1 | 1 | |||
| 3 | (16)O D | 18.01 | -1 | 1 | 1 | |||
| 14 | HF | 1 | 1 | H (19)F | 20.01 | -1 | 1 | 1 |
| 15 | HCl | 2 | 1 | H (35)Cl | 35.98 | -1 | 1 | 1 |
| 2 | H (37)Cl | 37.97 | -1 | 1 | 1 | |||
| 16 | HBr | 2 | 1 | H (79)Br | 79.93 | -1 | 1 | 1 |
| 2 | H (81)Br | 81.92 | -1 | 1 | 1 | |||
| 17 | HI | 1 | 1 | H (127)I | 127.91 | -1 | 1 | 1 |
| 18 | ClO | 2 | 1 | (35)Cl (16)O | 50.96 | -1 | 1 | 1 |
| 2 | (37)Cl (16)O | 52.96 | -1 | 1 | 1 | |||
| 19 | OCS | 4 | 1 | (16)O (12)C (32)S | 59.97 | -1 | 1 | 3 |
| 2 | (16)O (12)C (34)S | 61.96 | -1 | 1 | 3 | |||
| 3 | (16)O (13)C (32)S | 60.97 | -1 | 1 | 3 | |||
| 4 | (18)O (12)C (32)S | 61.97 | -1 | 1 | 3 | |||
| 20 | H2CO | 3 | 1 | H2 (12)C (16)O | 30.01 | -1 | 1.5 | 6 |
| 2 | H2 (13)C (16)O | 31.01 | -1 | 1.5 | 6 | |||
| 3 | H2 (12)C (18)O | 32.01 | -1 | 1.5 | 6 | |||
| 21 | HOCl | 2 | 1 | H (16)O (35)Cl | 51.97 | -1 | 1.5 | 3 |
| 2 | H (16)O (37)Cl | 53.97 | -1 | 1.5 | 3 | |||
| 22 | HO2 | 1 | 1 | H (16)O2 | 33 | -1 | 1.5 | 3 |
| 23 | H2O2 | 1 | 1 | H2 (16)O2 | 34.01 | -1 | 2 | 5 |
| 24 | HONO | 1 | 1 | H (16)O (14)N (16)O | 47 | -1 | 1.5 | 6 |
| 25 | HO2NO2 | 1 | 1 | H (16)O2 (14)N (16)O2 | 78.99 | -1 | 2 | 11 |
| 26 | N2O5 | 1 | 1 | (14)N2 (16)O5 | 107.98 | -1 | 2 | 9 |
| 27 | ClONO2 | 2 | 1 | (35)Cl (16)O N (16)O2 | 97.44 | -1 | 2.23 | 8 |
| 2 | (37)Cl (16)O N (16)O2 | 99.44 | -1 | 2.23 | 8 | |||
| 28 | HCN | 3 | 1 | H (12)C (14)N | 27.01 | -1 | 1 | 3 |
| 2 | H (13)C (14)N | 28.01 | -1 | 1 | 3 | |||
| 3 | H (12)C (15)N | 28.01 | -1 | 1 | 3 | |||
| 29 | CH3F | 1 | 1 | (12)C H3 (19)F | 34.02 | -1 | 1.5 | 6 |
| 30 | CH3Cl | 2 | 1 | (12)C H3 (35)Cl | 49.99 | -1 | 1.5 | 6 |
| 2 | (12)C H3 (37)Cl | 51.99 | -1 | 1.5 | 6 | |||
| 31 | CF4 | 1 | 1 | (12)C (19)F4 | 87.99 | -1 | 1.5 | 4 |
| 32 | CCl2F2 | 1 | 1 | (12)C Cl (19)F2 | 120.89 | -1 | 1.5 | 9 |
| 33 | CCl3F | 1 | 1 | (12)C Cl3 (19)F | 137.34 | -1 | 1.5 | 6 |
| 34 | CH3CCl3 | 1 | 1 | (12)C H3 (12)C Cl3 | 133.37 | -1 | 2 | 12 |
| 35 | CCl4 | 1 | 1 | (12)C Cl4 | 153.79 | -1 | 1.5 | 4 |
| 36 | COF2 | 1 | 1 | (12)C (16)O (19)F2 | 65.99 | -1 | 1.5 | 6 |
| 37 | CFClO | 1 | 1 | (12)C (19)F Cl (16)O | 82.44 | -1 | 1.5 | 6 |
| 38 | C2H6 | 1 | 1 | (12)C2 H6 | 30.05 | -1 | 1.9 | 11 |
| 39 | C2H4 | 1 | 1 | (12)C2 H4 | 28.03 | -1 | 1.5 | 12 |
| 40 | C2H2 | 2 | 1 | (12)C2 H2 | 26.02 | -1 | 1 | 5 |
| 2 | (12)C (13)C H2 | 27.02 | -1 | 1 | 5 | |||
| 41 | N2 | 1 | 1 | (14)N2 | 28.01 | -1 | 1 | 1 |
| 42 | CHF2Cl | 1 | 1 | (12)C H (19)F2 Cl | 86.45 | -1 | 1.5 | 9 |
| 43 | COCl2 | 1 | 1 | (12)C (16)O Cl2 | 98.89 | -1 | 1.5 | 6 |
| 44 | CH3Br | 2 | 1 | (12)C H3 (79)Br | 93.94 | -1 | 1.5 | 6 |
| 2 | (12)C H3 (81)Br | 95.94 | -1 | 1.5 | 6 | |||
| 45 | CH3I | 1 | 1 | (12)C H3 (127)I | 141.93 | -1 | 1.5 | 6 |
| 46 | HCOOH | 1 | 1 | H (12)C (16)O (16)O H | 46.01 | -1 | 1.5 | 9 |
| 47 | H2S | 1 | 1 | H2 (32)S | 33.99 | -1 | 1.5 | 3 |
| 48 | CHFCl2 | 1 | 1 | (12)C H (19)F Cl2 | 102.9 | -1 | 1.5 | 9 |
| 49 | HDO | 2 | 1 | H D (16)O | 19.02 | -1 | 1.5 | 3 |
| 2 | H D (18)O | 21.02 | -1 | 1.5 | 3 | |||
| 50 | SF6 | 1 | 1 | (32)S (19)F6 | 145.96 | -1 | 1.5 | 6 |