Table 2.
Experimental and theoretical spectroscopic parameters of imidazole.
| Parameter | Fit I (a) | Fit II (a) | ab initio (b) | |||||
|---|---|---|---|---|---|---|---|---|
| A | /MHz | 9725.30651(18) | 9725.30901(19) | 9731.0337 | ||||
| B | /MHz | 9373.99203(17) | 9373.99319(18) | 9387.3626 | ||||
| C | /MHz | 4771.91599(18) | 4771.91736(19) | 4776.4213 | ||||
| DJ | /kHz | 3.27363(15) | 3.27806(15) | 3.239 | ||||
| DJK | /kHz | −5.17552(17) | −5.17584(17) | −5.106 | ||||
| DK | /kHz | 2.24932(14) | 2.24728(14) | 2.210 | ||||
| d1 | /kHz | 0.019825(17) | 0.020145(17) | 0.0217 | ||||
| d2 | /kHz | 0.016675(10) | 0.016700(10) | 0.0194 | ||||
| HJ | /mHz | 1.367 (c) | 0.0 (c) | 1.367 | ||||
| HJK | /mHz | −6.148(51) | −6.111(53) | −5.542 | ||||
| HKJ | /mHz | 10.15(19) | 9.02(19) | 6.989 | ||||
| HK | /mHz | −2.813 (c) | 0.0 (c) | −2.813 | ||||
| h1 | /mHz | 0.0459 (c) | 0.0 (c) | 0.0459 | ||||
| h2 | /mHz | −0.0757(51) | −0.1191(52) | −0.0607 | ||||
| h3 | /mHz | −0.0147 (c) | 0.0 (c) | −0.0147 | ||||
| LJKK | /μHz | −1.98(10) | −1.28(10) | – | ||||
 |
/MHz | −2.5592(62) | −2.5599(63) | −2.666 | ||||
 |
/MHz | 0.0 (c) | 0.0 (c) | −0.071 | ||||
 |
/MHz | 2.2293(66) | 2.2293(66) | 2.210 | ||||
 |
/MHz | 5.727(12) | 5.727(12) | 5.740 | ||||
| No. of lines | 698 | |||||||
| σw | 0.76 | 0.76 | ||||||
Notes.
Numbers in parentheses are 1σ statistical uncertainties in the units of the last quoted digit.
See Sect. 5 for an explanation.
Equilibrium constants from extrapolated best structure, zero-point vibrational corrections computed at fc-CCSD/cc-pVTZ. Quartic centrifugal distortion constants computed using a composite scheme. Sextic centrifugal distortion constants computed at fc-CCSD/cc-pVTZ. Nuclear quadrupole coupling constants computed at the ae-CCSD(T)/fc-pCVTZ level. See Sect. 4 for further explanation.
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