Table 2
Theoretical and experimental spectroscopic parameters for trans cyanoacetamide.
| Parameters | Experiment | Theory (a) |
|---|---|---|
| A(b) (MHz) | 9221.8945 (33)(c) | 9283.3 |
| B (MHz) | 2390.8717 (17) | 2389.5 |
| C (MHz) | 1922.8523 (13) | 1922.7 |
| Pc (d) (MHz) | 1.6764 (62) | 1.545 |
| |μa|, |μb|, |μc|(e) (D) | Yes/Yes/No | 0.3/0.6/0.0 |
| 14Nc χaa (f) (MHz) | −2.754 (19) | −2.872 |
| 14Nc χbb-χcc (MHz) | −1.209 (12) | −1.260 |
| 14Na χaa (MHz) | 1.587 (25) | 1.683 |
| 14Na χbb − χcc | 5.815 (67) | 6.007 |
| N (g) | 28 | – |
| σ(h) (kHz) | 6.4 | – |
Notes. (a) Theoretical calculations at B2PLYPD3/aug-cc-pVTZ level of theory. (b) A, B, and C represent the rotational constants. (c) Standard error in parentheses in units of the last digit. (d) Pc is the planarinertial moment (in uÅ2), conversion factor: 505379.1 MHz-uÅ2. (e) |μa |, |μb |, |μc | are the absolute values of the electric dipole moment components (in D). (f) χaa, χbb, χcc are the diagonal elements of the 14N nuclear quadrupole coupling tensor. (g)N is the number of measured hyperfine components. (h)σ is the root mean square (rms) deviation of the fit.
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