Table 1
Spectroscopic parameters of E- and Z-propanimine (in MHz) in the S reduction.
| Parameter(a) | E-propanimine | Z-propanimine | ||
|---|---|---|---|---|
| This work | Theory(b) | This work | Theory(b) | |
| A | 24 185.2383 (13)(c) | 24 524.014 | 23 925.25 (11) | 24 200.587 |
| B | 4292.55416 (32) | 4277.0318 | 4260.9794 (14) | 4250.288 |
| C | 4156.59879 (32) | 4147.1546 | 4129.2306 (13) | 4124.526 |
| DJ × 103 | 4.87724 (26) | 4.07194 | 4.70076 (38) | 3.843750 |
| DJK × 103 | −106.5722 (25) | −91.291 | −101.2483 (29) | −80.731 |
| Dk × 103 | 1097.331 (14) | 988.674 | 981 (20) | 884.409 |
| d1 × 103 | 0.17719 (17) | 0.142694 | 0.53846 (67) | 0.399189 |
| d2 × 103 | 0.083621 (39) | 0.059202 | 0.02458 (31) | 0.009272 |
| HJ × 106 | 0.05569 (10) | 0.05279 (14) | ||
| HJK × 106 | −1.3048 (17) | −1.2524 (16) | ||
| Hkj × 106 | 0.078 (14) | 0.0(d) | ||
| HK × 106 | 63.376 (53) | 0.0(d) | ||
| h1 × 109 | 18.300 (88) | 5.12 (26) | ||
| h2 × 109 | −9.709 (35) | −10.40 (17) | ||
| h3 × 109 | 0.2939 (62) | 0.7708 (73) | ||
| LJ × 1012 | −0.857 (14) | −0.886 (18) | ||
| LJJK × 1012 | 30.21 (38) | 28.55 (25) | ||
| Ljk × 109 | −0.2809 (68) | −0.2938 (29) | ||
| Lkkj × 109 | −0.913 (23) | −1.746 (33) | ||
| LK× 109 | 0.0(d) | 0.0(d) | ||
| l1 × 1012 | −0.768 (13) | −0.442 (34) | ||
| l2 × 1012 | 0.2239 (72) | 0.491 (28) | ||
| l3 × 1012 | 0.0298 (23) | 0.0(d) | ||
| l4 × 1015 | 0.0(d) | 0.0(d) | ||
| PJJK × 1015 | −0.965 (33) | 0.0(d) | ||
| PJK × 1015 | 21.93 (95) | 0.0(d) | ||
| Pkj × 1015 | −298.3 (77) | 0.0(d) | ||
| |µa|, |µb|, |µc|(e) | 1.12, 0.75, 1.57 | 2.49, 1.0, 0.0 | ||
| Number of distinct lines | 585 | 296 | ||
| Standard deviation of the fit | 0.0394 | 0.0484 | ||
| Weighted deviation of fit | 0.787 | 0. 967 | ||
Notes. (a)Watson’s S reduction has been used in the representation Ir. (b)Density functional theory calculations at the B3LYP level of theory with a 6-311++g(3df, 2pd) basis set. The calculations were performed using the Gaussian 09 suite of programs (Frisch et al. 2009). (c)Numbers in parentheses are one standard deviation in units of the least significant figures. (d)Fixed value.(e) Absolute dipole moment values in Debye.
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