Table A.1
Assignments, observed frequencies, calculated frequencies from the RAM fit, residuals, line strengths, and lower state energy levels for methyl formate isotopologue DCOOCH3 transitions from vt = 0 torsional states included in the fit with parameters of Table 2.
| Upper Statea | Lower Statea | ||||||||||||||
|
J ′ |
|
|
p ′ |
|
J ′′ |
|
|
p ′′ | Obs.Freq.(Unc.)b | Calc. Freq (Unc.)c | Obs.-Calcd | S(i→f)e | Lower Energyf | Ref.g |
|
|
|||||||||||||||
| 0 | 55 | 16 | 40 | – | 0 | 54 | 15 | 39 | – | 1019915.551(100) | 1019915.479(12) | 0.071 | 8.424 | 691.6845 | JPL |
| 0 | 56 | 16 | 41 | – | 0 | 55 | 15 | 40 | – | 1028524.736(100) | 1028524.731(13) | 0.006 | 8.312 | 714.1913 | JPL |
| 0 | 57 | 16 | 42 | – | 0 | 56 | 15 | 41 | – | 1036404.097(100) | 1036404.175(14) | –0.078 | 8.185 | 737.1532 | JPL |
| 0 | 58 | 16 | 43 | – | 0 | 57 | 15 | 42 | – | 1043311.369(100) | 1043311.237(16) | 0.132 | 8.042 | 760.5795 | JPL |
| 0 | 59 | 16 | 44 | – | 0 | 58 | 15 | 43 | – | 1048936.120(100) | 1048935.908(18) | 0.212 | 7.882 | 784.4812 | JPL |
| 0 | 60 | 16 | 45 | – | 0 | 59 | 15 | 44 | – | 1052904.968(100) | 1052905.217(20) | –0.249 | 7.705 | 808.8711 | JPL |
| 0 | 61 | 16 | 46 | – | 0 | 60 | 15 | 45 | – | 1054810.666(100) | 1054810.532(24) | 0.134 | 7.515 | 833.7627 | JPL |
| 0 | 62 | 16 | 47 | – | 0 | 61 | 15 | 46 | – | 1054264.640(100) | 1054264.441(29) | 0.199 | 7.319 | 859.1677 | JPL |
| 0 | 63 | 16 | 48 | – | 0 | 62 | 15 | 47 | – | 1050985.044(100) | 1050985.011(36) | 0.033 | 7.133 | 885.0934 | JPL |
| 0 | 64 | 16 | 49 | – | 0 | 63 | 15 | 48 | – | 1044884.792(100) | 1044885.018(45) | –0.226 | 6.978 | 911.5395 | JPL |
| 0 | 67 | 16 | 52 | – | 0 | 66 | 15 | 51 | – | 1012569.476(100) | 1012569.535(77) | –0.059 | 6.955 | 993.8515 | JPL |
| 0 | 68 | 16 | 53 | – | 0 | 67 | 15 | 52 | – | 999163.977(100) | 999163.731(91) | 0.246 | 7.166 | 1022.1892 | JPL |
| 0 | 55 | 16 | 40 | 0 | 54 | –15 | 39 | 1019903.327(100) | 1019903.037(31) | 0.290 | 6.982 | 691.6851 | JPL B | ||
| 0 | 56 | 16 | 41 | 0 | 55 | –15 | 40 | 1028543.113(100) | 1028543.040(21) | 0.073 | 7.686 | 714.1916 | JPL | ||
| 0 | 57 | 16 | 42 | 0 | 56 | –15 | 41 | 1036444.463(100) | 1036444.250(15) | 0.213 | 7.939 | 737.1533 | JPL | ||
| 0 | 58 | 16 | 43 | 0 | 57 | –15 | 42 | 1043366.185(100) | 1043366.334(15) | –0.148 | 7.947 | 760.5793 | JPL | ||
| 0 | 59 | 16 | 44 | 0 | 58 | –15 | 43 | 1049001.868(100) | 1049001.726(18) | 0.143 | 7.845 | 784.4807 | JPL | ||
| 0 | 60 | 16 | 45 | 0 | 59 | –15 | 44 | 1052979.330(100) | 1052979.084(23) | 0.246 | 7.689 | 808.8705 | JPL | ||
| 0 | 61 | 16 | 46 | 0 | 60 | –15 | 45 | 1054890.696(100) | 1054890.678(31) | 0.018 | 7.507 | 833.7619 | JPL | ||
| 0 | 63 | 16 | 48 | 0 | 62 | –15 | 47 | 1051073.005(100) | 1051072.806(70) | 0.199 | 7.127 | 885.0925 | JPL | ||
| 0 | 67 | 16 | 52 | 0 | 66 | –15 | 51 | 1012634.611(100) | 1012634.884(121) | –0.274 | 6.950 | 993.8521 | JPL | ||
Notes.
Upper and lower state quantum numbers are indicated by ′ and ′′ respectively. Torsion-rotation levels of A species have a “parity” label; levels of E species have a signed Ka value (Herbst et al. 1984).
Lower state energy (cm-1) referred to the J = Ka = 0 A-species energy level taken as the zero of the energy (zero-point torsional energy: 66.0967 cm-1).
Sources of data are explained in footnote b of Table 1. Blended lines are indicated with a capital letter B.
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