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Table 1.

Spectroscopic constants in the ground state and vt= 1, 2, 3 of ethyl isocyanate (S-reduction, Ir-representation).

Constant/Unit G.S. vt = 1 vt = 2 vt = 3
A/MHz 14114.8138 (46)a 14656.90 (14) 15218.37 (21) 15924.57 (54)
B/MHz 3067.18293 (26) 2982.5564 (18) 2923.1693 (24) 2861.2419 (60)
C/MHz 2604.87552 (23) 2578.2917 (13) 2556.6437 (16) 2533.1756 (31)
DJ/kHz 4.60971 (69) 5.9662 (12) 6.8962 (18) 8.6185 (58)
DJK/kHz –39.562 (12) –70.314 (23) –96.605 (19) –147.498 (69)
DK/kHz 353.2 (21) 609.0 (95) 1008 (18) 1478 (98)
d1/kHz –1.49562 (30) –2.07372 (84) –2.4051 (14) –3.0355 (47)
d2/kHz –0.05569 (29) –0.13799 (44) –0.14165 (78) –0.1375 (33)
HJ/ Hz –0.10972 (46) –0.18033 (41) –0.22578 (85) –0.5468 (42)
HJK/ Hz –1.115 (28) 1.098 (14) 1.677(11) 5.034 (67)
HKJ/ Hz 4.503 (38) –23.92 (13) –55.34 (15) –163.09(54)
h1/ Hz –0.06043 (27) –0.10570 (37) –0.11326 (78) –0.2659 (39)
h2/ Hz –0.00606 (19) –0.02032 (25) –0.00896 (65) –0.0131 (27)
h3/ Hz 0.000442 (76) –0.00185 (17) –0.00183 (33) –0.00143 (98)
LJ/mHz –0.000360 (21)
LJJK/mHz –0.882 (19)
Δ/uÅ2 –6.561901 (25) –7.91241 (36) –8.42301 (49) –8.8609 (12)
Nlinesb 331 246 206 114
σfitc/MHz 0.053 0.072 0.064 0.069

Notes.

(a)

The numbers in parentheses are 1σ uncertainties (67% confidence level) in units of the last decimal digit.

(b)

Number of distinct frequency lines in the fit.

(c)

Root mean square deviation of the fit.

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