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Table A.1.

Parameters for CH334SH.

ntr (a) Operator (b) Par. (c,d) CH334SH (e)
22, 0 F 15.018101(11)
22, 0 (1 − cos 3α) (1/2)V3 220.78189(36)
21, 1 pαPa ρ 0.651352093(16)
20, 2 A 3.4254266(18)
20, 2 B 0.424734752(77)
20, 2 C 0.406539925(82)
20, 2 (1/2){Pa, Pb} 2Dab −0.0155173(17)
44, 0 (1 − cos 6α) (1/2)V6 −0.28034(20)
44, 0 Fm −0.11330(13)×10−2
43, 1 ρm −0.35743(34)×10−2
42, 2 P2(1 − cos 3α) V3J −0.20311808(74)×10−2
42, 2 V3K 0.71456(12)×10−2
42, 2 V3bc −0.83920(12)×10−4
42, 2 (1/2){Pa, Pb}(1 − cos 3α) V3ab 0.1207686(89)×10−1
42, 2 FJ −0.3000547(70)×10−4
42, 2 FK −0.47975(33)×10−2
42, 2 (1/2){Pa, Pc}sin3α D3ac 0.144733(33)×10−1
42, 2 (1/2){Pb, Pc}sin3α D3bc 0.901353(76)×10−3
41, 3 pαPaP2 ρJ −0.413515(11)×10−4
41, 3 ρK −0.29544(14)×10−2
41, 3 ρbc −0.19410(77)×10−4
40, 4 P4 −ΔJ −0.523063(13)×10−6
40, 4 −ΔJK −0.1737732(50)×10−4
40, 4 −ΔK −0.69678(23)×10−3
40, 4 −2δJ −0.435261(47)×10−7
40, 4 −2δK −0.19133(74)×10−4
40, 4 (1/2)P2{Pa, Pb} DabJ 0.20067(82)×10−6
66, 0 (1 − cos 9α) (1/2)V9 0.11644(33)
66, 0 Fmm −0.3210(37)×10−5
65, 1 ρmm −0.1198(15)×10−4
64, 2 P2(1 − cos 6α) V6J −0.15588(23)×10−4
64, 2 V6K −0.846(28)×10−4
64, 2 (1/2){Pa, Pb}(1 − cos 6α) V6ab 0.7833(69)×10−4
64, 2 V6bc −0.26332(24)×10−4
64, 2 (1/2){Pa, Pc}sin6α D6ac 0.2798(22)×10−3
64, 2 (1/2){Pb, Pc}sin6α D6bc 0.1747(11)×10−4
64, 2 D3bcm 0.5133(20)×10−5
64, 2 FmJ 0.2179(37)×10−8
64, 2 FmK −0.1827(24)×10−4
63, 3 ρmJ 0.502(10)×10−8
63, 3 ρmK −0.1448(21)×10−4
63, 3 (1/2){Pa, Pb, Pc, pα, sin3α} ρbc3 0.3849(14)×10−5
62, 4 P4(1 − cos 3α) V3JJ 0.4541(19)×10−8
62, 4 V3JK −0.22294(16)×10−6
62, 4 V3KK 0.4741(21)×10−6
62, 4 (1/2)P2{Pa, Pb}(1 − cos 3α) V3abJ −0.15652(65)×10−6
62, 4 V3bcJ 0.7677(48)×10−9
62, 4 V3b2c2 0.400(14)×10−8
62, 4 FJJ 0.1207(22)×10−9
62, 4 FJK 0.614(12)×10−8
62, 4 FKK −0.617(10)×10−5
62, 4 Fb2c2 −0.338(17)×10−9
62, 4 (1/2)P2{Pa, Pc}sin3α D3acJ −0.512(16)×10−7
62, 4 D3acK −0.601(26)×10−6
62, 4 (1/2)P2{Pb, Pc}sin3α D3bcJ −0.12267(38)×10−7
61, 5 pαPaP4 ρJJ 0.19908(96)×10−9
61, 5 ρJK 0.4053(64)×10−8
61, 5 ρKK −0.1289(26)×10−5
61, 5 ρbcJ 0.934(23)×10−10
61, 5 ρb2c2 −0.6003(67)×10−9
60, 6 P6 ΦJ −0.26953(51)×10−12
60, 6 ΦJK 0.6360(20)×10−10
60, 6 ΦKJ 0.1146(14)×10−8
60, 6 ΦK −0.913(29)×10−7
60, 6 2ϕJK 0.887(21)×10−10
86, 2 P2(1 − cos 9α) V9J −0.2513(38)×10−5
86, 2 V9K −0.548(35)×10−4
86, 2 (1/2){Pa, Pc}sin9α D9ac 0.648(14)×10−4
84, 4 P4(1 − cos 6α) V6JJ 0.1254(42)×10−8
84, 4 V6JK −0.2418(23)×10−7
84, 4 V6bcJ 0.695(12)×10−9
84, 4 V6b2c2 0.674(32)×10−8

Notes.

(a)

n = t + r, where n is the total order of the operator, t is the order of the torsional part, and r is the order of the rotational part, respectively. The ordering scheme of Nakagawa et al. (1987) is used.

(b)

{A, B, C, D}  =  ABCD  +  DCBA. {A, B, C}  =  ABC  +  CBA. {A, B}  =  AB  +  BA. The product of the operator in the first column of a given row and the parameter in the third column of that row gives the term currently used in the torsion-rotation Hamiltonian of the program, except for F, ρ, and ARAM, which occur in the Hamiltonian in the form of F(pa + ρPa)2 + ARAM.

(c)

Parameter nomenclature based on the subscript procedure of Xu et al. (2008).

(d)

Values of the parameters are in cm−1, except for ρ, which is unitless.

(e)

Statistical uncertainties are given in parentheses as one standard uncertainty in units of the last digits.

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