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This article has an erratum: [https://doi.org/10.1051/0004-6361/201935428e]

Table 1

Molecular parameters of the trans conformer of N-methylformamide obtained with the RAM36 program.

ntr a Parameterb Operatorc Valued
220 F 5.5825023(37)
220 V3 51.7199088(90)
211 ρ J z p α 0.080976579(84)
202 ARAM−0.5(BRAM + CRAM) 0.3540036(48)
202 0.5(BRAM + CRAM) J 2 0.22175219(40)
202 0.5(BRAM−CRAM) 0.05717595(45)
202 D zx { Jz,Jx } −0.155070742(38)
440 F m −0.67979(73) × 10-3
440 V 6 8.02866(40)
431 ρ m 0.222402(74) × 10-3
422 F J −0.1029(15) × 10-6
422 F K −0.63309(14) × 10-4
422 F xy −0.23266(15) × 10-5
422 F zx 0.226160(59) × 10-4
422 V 3J J2(1−cos3α) −0.15939626(49) × 10-2
422 V 3K 0.8718486(73) × 10-2
422 V 3zx −0.9181495(26) × 10-2
422 V 3xy −0.194794(44) × 10-4
422 D 3xy 0.235469(41) × 10-3
413 ρ J J 2 J z p α 0.240348(50) × 10-5
413 ρ K 0.112304(16) × 10-4
413 ρ zx −0.186678(14) × 10-4
413 ρ xy 0.473931(43) × 10-5
404 D zxK 0.203044(10) × 10-5
404 ΔJ −J4 0.300775(22) × 10-6
404 ΔJK −0.83337(25) × 10-6
404 ΔK 0.302147(39) × 10-5
404 δ J 0.108271(13) × 10-6
404 δ K 0.367453(69) × 10-6
660 F mm −0.10119(30) × 10-4
660 V9 2.0575(23)
651 ρ mm 0.26713(46) × 10-5
642 FmJ 0.3393(19) × 10-7
642 FmK −0.6445(16) × 10-6
642 Fmxy 0.2157(17) × 10-7
642 Fmzx −0.1406(36) × 10-7
642 V6J J2(1−cos6α) −0.124130(82) × 10-3
642 V6K 0.4820(10) × 10-3
642 V6zx −0.543394(97) × 10-3
642 V 6xy −0.20435(93) × 10-4
642 D 6xy 0.6217(56) × 10-4
642 D 6zy −0.12563(23) × 10-3
633 ρ mJ −0.3725(33) × 10-8
633 ρ mK 0.5362(28) × 10-7
633 ρ mxy −0.819(25) × 10-9
633 ρ mzx −0.1058(18) × 10-7
624 F JJ 0.2173(36) × 10-10
624 F KK −0.2049(35) × 10-8
624 F zxK −0.1137(15) × 10-8
624 V 3JJ J4(1−cos3α) 0.131102(86) × 10-7
624 V 3JK 0.15148(95) × 10-7
624 V 3KK −0.5940(31) × 10-7
624 V 3zxJ 0.3290(72) × 10-8
624 V 3xyJ −0.2988(10) × 10-8
624 V 3xyK −0.1819(10) × 10-7
624 V 3zxK −0.9915(12) × 10-7
624 V 3zxx −0.15343(15) × 10-6
624 V 3x4y4 0.7525(14) × 10-8
624 D 3xyJ −0.6130(23) × 10-8
624 D 3xyK 0.23854(49) × 10-6
624 D 3zyJ −0.6514(19) × 10-7
624 D 3zyK −0.5861(61) × 10-7
624 D 3zyy 0.8302(24) × 10-7
624 D 3x3yxy3 0.4008(24) × 10-8
615 ρ JJ J 4 J z p α −0.1203(18) × 10-10
615 ρ JK −0.6148(28) × 10-9
615 ρ KK 0.4502(53) × 10-9
615 ρ zxJ 0.475(11) × 10-10
615 ρ zxK 0.13926(45) × 10-8
615 ρ x2y2 0.23934(84) × 10-9
606 D zxKK −0.7781(20) × 10-10
606 ΦJ J 6 0.4542(10) × 10-12
606 ΦKJ 0.3394(14) × 10-10
606 ΦK 0.2619(35) × 10-10
606 φ J 0.23367(53) × 10-12
606 φ JK −0.6207(42) × 10-12
606 φ K 0.22553(51) × 10-10
871 ρ mmm 0.7121(15) × 10-7
862 F mmJ 0.4570(73) × 10-9
862 F mmK −0.19488(81) × 10-7
862 F mmxy 0.3816(70) × 10-9
862 V 9J J2(1−cos9α) −0.15061(48) × 10-3
862 V 9K 0.1550(58) × 10-3
862 V 9xy −0.5022(55) × 10-4
862 D 9xy −0.1195(32) × 10-3
853 ρ mmK 0.2984(20) × 10-8
853 ρ mmzx −0.411(11) × 10-9
844 F mJK 0.980(55) × 10-11
844 F mKK −0.2444(30) × 10-9
844 F mxyK 0.1692(29) × 10-10
844 V 6zxx −0.1034(16) × 10-7
844 D 6xyJ −0.1224(35) × 10-8
844 D 6zyK 0.573(14) × 10-7
835 ρ mKK 0.1312(35) × 10-10
826 F KKK −0.491(25) × 10-12
826 V 3JJK −0.365(13) × 10-12
826 V 3KKK −0.909(34) × 10-11
826 V 3zxxx 0.675(14) × 10-12
826 D 3xyJK −0.1837(65) × 10-11
826 D 3xyKK −0.1309(33) × 10-10
χ aa 0.70093(90) × 10-4
χ bb 0.64466(92) × 10-4
2χab 0.1755(15) × 10-4

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.

(b)

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

(c)

{ A,B,C } = ABC + CBA, { A,B } = AB + BA. The product of the operator in the third column of a given row and the parameter in the second column of that row gives the term actually used in the torsion-rotation Hamiltonian of the program, except for F, ρ and ARAM, which occur in the Hamiltonian in the form .

(a)

All values are in cm-1 (except ρ which is unitless). Statistical uncertainties are shown as one standard uncertainty in the units of the last two digits.

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