Table 1
Experimental spectroscopic constants of o-, m-, and p-DCB; comparison with calculations at the MP2/cc-pVTZ level of theory; and parameters relevant to the fit.
| o-DCB | m-DCB | p-DCB | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Exp.(a) | Calc.(b) | δ(c) | Exp.(a) | Calc.(b) | δ(c) | Exp.(d) | Calc.(b) | δ(c) | |||
| Rotational constants | |||||||||||
| A | 2000.710452 (98) | 2012.43 | −0.58 | 2723.018609 (46) | 2723.66 | −0.02 | 5594. (15) | 5652.23 | –1.03 | ||
| B | 1346.325041 (27) | 1341.09 | 0.39 | 906.419893 (21) | 905.57 | 0.09 | 713.5 (90) | 708.793 | 0.66 | ||
| C | 804.503123 (25) | 804.78 | –0.03 | 679.859840 (15) | 679.61 | 0.04 | 629.6 (60) | 629.813 | –0.04 | ||
| Centrifugal distortion constants | |||||||||||
| ΔJ × 105 | 7.45641 (54) | 7.48 | −0.28 | 4.10739 (15) | 4.14 | –0.69 | 0.79 | ||||
| ΔJK × 104 | –4.02541 (27) | –4.19 | –3.87 | –4.16931 (11) | –4.32 | –3.45 | 1.46 | ||||
| ΔK × 103 | 1.718768 (75) | 1.82 | –5.79 | 2.565775 (28) | 2.63 | –2.56 | 1.06 | ||||
| δJ × 105 | 3.132056 (31) | 3.14 | –0.40 | 1.657443 (78) | 1.68 | –1.40 | –0.11 | ||||
| δK × 105 | –6.54041 (11) | –7.20 | –9.15 | 6.12211 (64) | 5.85 | 4.68 | –12.1 | ||||
| ΦJ × 1011 | 5.523 (57) | 2.1712 (50) | |||||||||
| ΦJK × 1010 | –5.737 (20) | –2.663 (10) | |||||||||
| ΦKJ × 109 | 1.1015 (59) | 0.4702 (37) | |||||||||
| ΦK × 109 | 1.911 (18) | 4.7834 (65) | |||||||||
| ϕJ × 1011 | 2.703 (29) | 1.0707 (27) | |||||||||
| ϕJK × 1010 | -1.645 (15) | ||||||||||
| ϕK × 109 | 1.1220 (24) | 2.0409 (88) | |||||||||
| Nuclear quadrupole coupling constants (e) | |||||||||||
| χaa(N) | –2.5243 (17) | –2.36 | 6.69 | –2.6816 (39) | –2.53 | 6.60 | –3.97 | ||||
| χbb(N) | 0.42 | 0.50 | 2.05 | ||||||||
| χcc(N) | 1.94 | 2.03 | 1.92 | ||||||||
| χbb(N) − χcc(N) | –1.6256 (52) | –1.52 | 6.35 | –1.3408 (52) | –1.54 | −12.06 | –1.54 | ||||
| χab(N) |  |
–2.70 |  |
–2.57 | 0 | ||||||
| Relevant fit parameters | |||||||||||
| N∕n(g) | 5767/4071 | 7561/5695 | |||||||||
 ,  |
152, 77 | 173, 58 | |||||||||
| rms | 0.041 | 0.045 | |||||||||
| σ(h) | 0.84 | 0.92 | |||||||||
Notes. Values are in megahertz unless otherwise noted. Since the two N atoms are equivalent, they have identical nuclear quadrupole coupling constants. (a)Vibrational ground state from this work. (b)Calculated equilibrium value from MP2/cc-pVTZ, and the one from this work. (c)is in %, see Eq. (1). (d)Vibrational ground state from Fujita et al. (1992). (e)χaa (N), χbb (N), and χcc (N) are equal for both N atoms, while χab(N) takes opposite values. (f)Fixed to the calculated value. The removal of this parameter does not affect the present fit, however, considering its large value for both isomers, it has been kept in the model. (g)Number of assigned transitions (N) and of different frequencies (n), microwave + millimetre-wave transitions. (h)Reduced standard deviation, unitless.
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