Table 1.
Theoretical and experimental molecular constants for the EMS conformers.
| Trans | Gauche | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Constants/Units | Theory (a) | Present work | Hayashi et al. (1981) | Theory | Present work | Adachi et al. (1982) | |||
| A/MHz | 15 933.2 | 16 017.6427(39) (b) | 16 017.73(16) | 9609.1 | 9668.3731(43) | 9668.39(7) | |||
| B/MHz | 3182.4 | 3186.75367(62) | 3186.68(2) | 3928.3 | 3919.9626(13) | 3919.97(1) | |||
| C/MHz | 2791.6 | 2799.24540(67) | 2799.36(2) | 3199.0 | 3199.3029(13) | 3199.32(1) | |||
| ΔJ/kHz | 0.7597 | 0.74571(93) | 0.976(349) | 3.6055 | 3.3035(27) | −18.8(5) | |||
| ΔJK/kHz | −2.8465 | −2.3142(31) | – | −6.3906 | −6.7634(89) | −235(15) | |||
| ΔK/kHz | 69.3365 | 67.78(13) | – | 28.8706 | 30.069(99) | −197(3) | |||
| δJ/kHz | 0.1358 | 0.125401(29) | – | 1.2826 | 1.135960(88) | 0.00622(11) | |||
| δK/kHz | 0.5917 | 0.4194(32) | – | 7.7571 | 7.5836(24) | 0.043(8) | |||
| ΦK/Hz | – | −439(42) | – | – | 20.2(21) | – | |||
| ΦJK/Hz | – | – | – | – | –2.21(25) | – | |||
| ϕJK/Hz | – | – | – | – | 55.96(86) | – | |||
| V3/cm−1 | 729 | 683.28(60) | 692(19) | 673 | 607.69(79) | 612(17) | |||
| δ(c)/rad | 0.6599 | 0.6160(19) | – | 1.9497 | 1.491(13) | – | |||
| ε(d)/rad | – | – | – | 3.1125 | 2.9351(35) | – | |||
| F0/GHz | 155.262 | 158.376 (e) | 158.376 | 154.361 | 156.270 (f) | 156.270 | |||
| σrms/kHz | – | 40.8 | – | – | 77.9 | – | |||
| Nlines | – | 172 | 34 | – | 259 | 70 | |||
| Jmin/Jmax | – | 13/61 | 0/10 | – | 5/62 | 0/10 | |||
| Ka, min/Ka, max | – | 0/7 | 0/1 | – | 0/13 | 0/2 | |||
| |μa|/D (a) | 0.05 | - | 0.050 (52) | 0.76 | – | 0.756 (9) | |||
| |μb|/D | 1.56 | – | 1.559 (22) | 1.24 | – | 1.239 (10) | |||
| |μc|/D | – | – | – | 0.66 | – | 0.657 (9) | |||
| ΔE (g)/cm−1 | 0 | – | – | 2.4 | – | – | |||
| ΔG (g)/cm−1 | 0 | – | – | 33.1 | – | – | |||
Notes.
Numbers in parentheses represent the derived uncertainty (1 σ) of the parameter in units of the last digit.
Angle between the principal axis of the molecule and the projection of the internal rotation axis onto xy-plane.
Fixed to the experimental value determined before by Hayashi et al. (1981).
Fixed to the experimental value determined before by Adachi et al. (1982).
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