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Table 2

Spectroscopic parameters of the gauche conformer of 2-hydroxyacetonitrile.

Parameters in MHz This work Cazzoli et al.a Theoryb

Rotational and centrifugal distortion constants
A 33 609.53194(27)c 0: 33 605.57(22) 33 621.46
0+: 33 611.68(22)
B 4838.014347(41) 0: 4840.44(4) 4828.88
0+: 4835.51(4)
C 4377.304462(40) 0: 4377.60(3) 4370.77
0+: 4376.44(3)
DJ ∗ 103 3.093051(44) 2.7 (0.8) 3.079
DJK ∗ 103 63.89803(34) 81 (5) 65.329
DK ∗ 103 969.2208(61) 958.548
d1 ∗ 103 0.695725(10) 0.68705
d2 ∗ 103 0.041757(18) 0.03659
HJ ∗ 106 0.0107392(81)
HJK ∗ 106 0.16090(71)
HKJ ∗ 106 3.6005(17)
HK ∗ 106 82.883(56)
h1 ∗ 106 0.0044035(40)
h2 ∗ 106 0.0005288(27)
h3 ∗ 106 0.00007335(95)
LK ∗ 109 3.14(17)
LKKJ ∗ 109 0.3292(25)
LJK ∗ 109 0.04864(29)
LJJK ∗ 109 0.001496(12)
LJ ∗ 109 0.00005190(75)
l1 ∗ 109 0.00002619(46)
l2 ∗ 109 0.00000544(39)
l3 ∗ 109 0.00000236(17)

Tunneling splitting constants
E 112 672.5526(30) 110 700 fixed 96563.148d
E J 1.0954348(39)
E K 13.606157(53)
EJJ ∗ 103 0.00749(11)
EJK ∗ 103 0.19132(72)
EKK ∗ 103 0.44739(78)
E2 0.331606(22)
E2J ∗ 103 0.0073918(30)
E2K ∗ 103 1.339(22)
E2JJ ∗ 109 0.07826(71)
E2JK ∗ 109 21.80(20)
E4 ∗ 106 5.215(60)
E4J ∗ 109 0.1756(13)

Coriolis coupling constants
F bc 5.7926(14)
FbcK ∗ 103 43.41(74)
FbcJ ∗ 103 0.113411(86)
FbcKK ∗ 106 19.08(43)
FbcJK ∗ 106 0.4789(72)
F2bc ∗ 106 86.5(14)
F ac 75.52596(18)
FacJ ∗ 103 0.05771(28)
FacK ∗ 103 9.943(25)
FacJK ∗ 106 0.485(16)
FacKK ∗ 106 9.229(30)

Number of distinct lines 5128
Number of parameters 47
75, 25
Standard deviation of the fit (in kHz) 29.2
Weighted deviation of fit 0.931

Notes.

(b)

Calculated using CCSD(T)-F12 theory and the MP2/aug-cc-pVTZ anharmonic force field.

(c)

Number in parentheses is one standard deviation in unit of the last digit.

(d)

Calculated by solving variationally the Hamiltonian, see text for details.

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