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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.

(a)

See Sect. 5 for an explanation.

(b)

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.

(c)

Fixed.

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