Table 2
Molecular parameters in cm−1 of CH3CSNH2 obtained with the RAM36 program.
| ntr (a) | Parameter (b) | Operator (c) | Value (d) | Value (this study) |
|---|---|---|---|---|
| 220 | F |  |
5.650542416 (e) | 5.45339(10)(f) |
| 220 | V3 |  |
108.860(66) | 110.71340(94) |
| 211 | ρ | Jzpα | 0.042368(54) | 0.0437894(17) |
| 202 | ARAM |  |
0.270791(38) | 0.2696379(20) |
| 202 | BRAM |  |
0.2207334(66) | 0.22085611(92) |
| 202 | CRAM |  |
0.11213403(48) | 0.112127546(92) |
| 202 | Dzx | {Jz, Jx} | −0.0749884(24) | −0.07505330(80) |
| 440 | V6 |  |
−14.66262(38) | |
| 422 | FJ |  |
− 0.456(12) × 10−6 | |
| 422 | FK |  |
− 0.484(13) × 10−5 | |
| 422 | Fzx |  |
− 0.507(93) × 10−6 | |
| 422 | V3J | J2(1 − cos3α) | 0.2781(80) × 10−3 | 0.14296(43) × 10−3 |
| 422 | V3K |  |
0.149(12) × 10−2 | − 0.14891(40) × 10−2 |
| 422 | V3zx |  |
0.1820(14) × 10−2 | 0.20727(28) × 10−2 |
| 422 | V3xy |  |
0.2311(85) × 10−3 | 0.9789(38) × 10−4 |
| 422 | D3zy |  |
0.9823(63) × 10−3 | |
| 422 | D3xy |  |
0.450(32) × 10−4 | |
| 413 | ρJ | J2Jzpα | − 0.229(15) × 10−5 | − 0.3828(59) × 10−6 |
| 413 | ρK |  |
0.1761(49) × 10−4 | 0.2695(19) × 10−5 |
| 413 | ρzx |  |
− 0.982(24) × 10−6 | |
| 404 | DzxJ |  |
− 0.433(44) × 10−7 | |
| 404 | DzxK |  |
0.6597(45) × 10−6 | |
| 404 | ΔJ | − J4 | 0.1137(12) × 10−6 | |
| 404 | ΔJK |  |
− 0.3446(24) × 10−6 | |
| 404 | ΔK |  |
0.6353(49) × 10−6 | |
| 404 | δJ |  |
0.1024(12) × 10−6 | |
| 404 | δK |  |
0.6668(99) × 10−7 | |
| 642 | V6J | J2 (1 − cos 6α) | 0.1254(10) × 10−4 | |
| 642 | V6K |  |
− 0.1634(44) × 10−3 | |
| 642 | V6zx |  |
− 0.752(33) × 10−4 | |
| 633 | ρ3xy |  |
0.427(12) × 10−5 | |
| 624 | V3JJ | J4 (1 − cos 3α) | − 0.632(57) × 10−10 | |
| 624 | V3JK |  |
− 0.506(34) × 10−8 | |
| 624 | FFJK |  |
− 0.1344(47) × 10−8 | |
| 624 | FKK |  |
0.1582(46) × 10−8 | |
| 624 | D3xyK |  |
− 0.967(40) × 10−7 | |
| 615 | ρJK |  |
0.382(32) × 10−10 | |
| 606 | ΦJK |  |
0.1475(33) × 10−11 | |
| 606 | ΦKJ |  |
− 0.337(17) × 10−11 | |
| 606 | ϕJK |  |
0.820(27) × 10−12 | |
| Number of parameters | 17 | 40 | ||
| Number of lines vt = 0, vt = 1 | 286, 0 | 1428, 321 | ||
| Fmax in GHz | 110 | 650 | ||
| Jmax, Ka,max | 15, 10 | 95, 20 | ||
| rms in kHz | 107 | 43.4 | ||
| wrms unitless | 0.71 | 0.90 | ||
Notes. (a)n = t + r, where n is the total order of the operator, t is the order of the torsional part and r is the order of the rotational part, respectively. (b)Parameter nomenclature based on the subscript procedures of Xu et al. (2008). (c){A, B, C} = ABC + CBA, {A, B} = AB + BA. The product of the operator in the third column of a given row and the parameter in the second column of that row gives the term actually used in the torsion-rotation Hamiltonian of the program, except for F, ρ and ARAM, which occur in the Hamiltonianin the form 
. (d)The parameters obtain with a refit of the data from Maris et al. (2019). (e)Fixed to the value from XIAM fit (see Table 1) in Maris et al. (2019). (f)All values are incm−1 (except ρ which is unitless). Statistical uncertainties are shown as one standard uncertainty in the units of the last two digits.
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