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Table B.5

Spectroscopic parameters of the vibrationally excited states.

Parameters v27 = 1 v26 = 1 v25 = 1 v24 = 1 v27 = 2

Energy (in cm-1)a 184.7 225.6 238.2 282.7 370.8
A (in MHz) 8287.8917(20) 8380.6862(41) 8322.3521(34) 8310.4161(31) 8247.6331(42)
B (in MHz) 3996.55361(23) 3988.52138(32) 3985.77815(27) 3987.76717(24) 4008.61501(35)
C (in MHz) 2944.43923(13) 2949.48281(25) 2944.38523(23) 2947.15900(16) 2943.42120(27)
ΔJ (in kHz) 1.011705(75) 1.026474(92) 0.987738(82) 0.993488(72) 1.020469(95)
ΔJK (in kHz) 10.23071(43) 11.39062(74) 10.78368(67) 10.73352(53) 9.61190(83)
ΔK (in kHz) –5.6202(79) –1.140(19) –3.594(15) –3.908(14) –7.125(20)
δJ (in kHz) 0.248268(38) 0.233476(52) 0.235779(40) 0.238122(35) 0.259062(53)
δK (in kHz) 6.62698(75) 7.1830(14) 6.8368(13) 6.7900(10) 6.3394(13)
HJ (in Hz) 0.001012(14) 0.0b 0.0005169(72) 0.0004899(55) 0.0003095(90)
HJK (in Hz) 0.07024(39) 0.05593(29) 0.05454(26) 0.07110(35) 0.04602(73)
HKJ (in Hz) –0.15863(93) –0.00724(35) –0.02400(36) –0.09684(89) –0.1491(21)
HK (in Hz) 0.0b 0.0b 0.0b 0.0b 0.0b
hJ (in Hz) 0.0002927(77) –0.0002907(39) 0.0b 0.0b 0.0b
hJK (in Hz) 0.03793(12) 0.01795(23) 0.02145(23) 0.03282(17) 0.03283(28)
hK (in Hz) 0.1567(21) 0.0b 0.0b 0.1421(16) 0.0452(38)
LJJK (in mHz) –0.000568(22)
lKJ (in mHz) –0.00399(18)
Number of lines 679 465 453 505 412
Frequency max (in GHz) 605 465 465 465 465
JMax, Ka,Max 99, 35 78, 30 78, 35 78, 35 78, 31
Standard deviation of the fit (in kHz) 77 89 84 81 88
Weighted deviation of fit 0.96 1.18 1.04 0.87 1.06

Notes. 

(a)

Ab initio values calculated from the anharmonic force field at the level B3LYP/6-311++G(3df, 3pd).

(b)

Fixed to this value.

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