Table 1
Spectroscopic constants for the trans and cis isomers of vinyl isocyanate in their ground vibrational states (A-reduction, IT-representation) in comparison with previously published results and quantum-chemical calculations.
| Trans | Cis | |||||
|---|---|---|---|---|---|---|
| This work | Kirby & Kroto (1978) | Calculated(a) | This work | Kirby & Kroto (1978) | Calculated(a) | |
| A (MHz) | 62586.3098 (25)(b) | 62584.051 (35) | 62314.45 | 20144.090 (41) | 20146.8 (10) | 20193.42 |
| B (MHz) | 2437.747011 (86) | 2437.730 (3) | 2438.70 | 3107.45256 (44) | 3107.267 (20) | 3096.35 |
| C (MHz) | 2346.477545 (88) | 2346.507 (1) | 2346.96 | 2689.42677 (34) | 2689.513 (25) | 2682.28 |
| Δj (kHz) | 0.266716 (35) | 0.321 (9) | 0.2695 | 3.03750 (13) | 2.23 (26) | 3.078 |
| ΔJk (kHz) | −14.3999 (20) | −14.30 (7) | −18.48 | −80.8627 (28) | −80.26 (71) | −80.49 |
| Δk (kHz) | 2270.62 (24) | … | 2343 | 841.7 (15) | … | 780.0 |
| δJ(kHz) | 0.0182857 (54) | … | 0.02243 | 0.830560 (99) | … | 0.8380 |
| δκ (kHz) | 10.3755 (90) | … | 8.657 | 13.792 (22) | … | 11.62 |
| ΦJ (Hz) | 0.0002564 (41) | … | 0.0002777 | 0.008427 (26) | … | 0.009854 |
| ΦJκ (Hz) | −0.04791 (43) | … | −0.07105 | 0.2450 (49) | … | 0.2170 |
| Φκ (Hz) | −2.129 (69) | … | −2.487 | −14.050 (32) | … | −12.44 |
| Φκ (Hz) | −171.8(c) | … | −471.8 | 289 (24) | … | 130.8 |
| ΦJ(mHz) | 0.03926 (87) | … | 0.06060 | 3.583 (16) | … | 4.221 |
| ΦJK (Hz) | 0.0311 (20) | … | 0.01395 | −0.0271 (43) | … | 0.01708 |
| Φκ (Hz) | 21.58(c) | … | 21.58 | 12.40 (36) | … | 10.60 |
| LJK (mHz) | … | … | … | −0.16472 (85) | … | … |
| LKKJ (mHz) | … | … | … | 5.267 (96) | … | … |
| PKKKJ (mHz) | … | … | … | −0.00169 (11) | … | … |
| ΔEzpe (d) (cm−1) | … | … | 0 | … | 417 (20) | 301 |
| Jmin/Jmax | 4/80 | 4/19 | … | 1/61 | 4/6 | … |
 |
0/7 | 0/7 | … | 0/21 | 0/5 | … |
| N(e) | 464 | 30 | … | 608 | 18 | … |
| σfir (f) (MHz) | 0.024 | … | … | 0.030 | … | … |
| σw(g) | 0.90 | … | … | 0.88 | … | … |
Notes. (a)Calculated at CCSD/cc-pVTZ level of theory. (b)The numbers in parentheses are the parameter uncertainties in units of the last decimal digits. Their values are close to 1σ standard uncertainties (67% confidence level) because the unitless (weighted) deviation of the fit is close to 1.0. SPFIT/SPCAT program package (Pickett 1991) was used for the analysis. (c)Fixed to the calculated value, which is usually a preferred constraint over the zero or poorly determined value (Urban & Sarka 1990; Koucký et al. 2013). (d)Relative energy with respect to the global minimum, taking into account the zero-point energy. (e)Number of distinct frequency lines in the fit. (f)Root-mean-square deviation of the fit. (g)Unitless (weighted) deviation of the fit.
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