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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

	hartrees
Energy at 0K	-208.712790
Energy at 298.15K
HF Energy	-208.034298
Nuclear repulsion energy	119.692630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3465	34.35
2	A'	3185	2979	19.27
3	A'	3093	2892	52.05
4	A'	3041	2844	70.48
5	A'	1862	1741	578.74
6	A'	1579	1477	19.75
7	A'	1538	1439	13.69
8	A'	1516	1418	7.23
9	A'	1449	1355	11.75
10	A'	1333	1247	150.89
11	A'	1203	1125	36.01
12	A'	1041	973	46.42
13	A'	631	590	13.98
14	A'	352	329	8.55
15	A"	3157	2953	28.14
16	A"	1508	1411	4.72
17	A"	1184	1108	1.52
18	A"	1061	993	0.75
19	A"	546	510	132.17
20	A"	182	170	1.39
21	A"	69i	65i	4.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	-0.752	0.000
O2	1.405	-1.215	0.000
N3	0.000	0.572	0.000
C4	-1.342	1.114	0.000
H5	-0.613	-1.380	0.000
H6	0.787	1.197	0.000
H7	-2.051	0.288	0.000
H8	-1.527	1.719	0.888
H9	-1.527	1.719	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2065	1.3546	2.4787	1.1008	2.0109	2.5618	3.1927	3.1927
O2	1.2065		2.2723	3.6005	2.0244	2.4897	3.7680	4.2409	4.2409
N3	1.3546	2.2723		1.4471	2.0459	1.0051	2.0703	2.1060	2.1060
C4	2.4787	3.6005	1.4471		2.5986	2.1298	1.0886	1.0901	1.0901
H5	1.1008	2.0244	2.0459	2.5986		2.9330	2.2026	3.3508	3.3508
H6	2.0109	2.4897	1.0051	2.1298	2.9330		2.9795	2.5322	2.5322
H7	2.5618	3.7680	2.0703	1.0886	2.2026	2.9795		1.7634	1.7634
H8	3.1927	4.2409	2.1060	1.0901	3.3508	2.5322	1.7634		1.7757
H9	3.1927	4.2409	2.1060	1.0901	3.3508	2.5322	1.7634	1.7757

All results from a given calculation for HCONHCH₃ (N-methylformamide)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.402	C1	N3	H6	116.112
O2	C1	N3	124.955	O2	C1	H5	122.592
N3	C1	H5	112.453	N3	C4	H7	108.639
N3	C4	H8	111.437	N3	C4	H9	111.437
C4	N3	H6	119.486	H7	C4	H8	108.068
H7	C4	H9	108.068	H8	C4	H9	109.074

	hartrees
Energy at 0K	-208.715319
Energy at 298.15K	-208.721409
HF Energy	-208.035896
Nuclear repulsion energy	122.093698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3489	36.68
2	A	3210	3002	10.77
3	A	3175	2969	22.76
4	A	3097	2896	33.20
5	A	3055	2857	96.35
6	A	1854	1734	377.96
7	A	1581	1479	134.02
8	A	1539	1439	14.48
9	A	1517	1418	25.61
10	A	1499	1402	11.14
11	A	1479	1383	3.07
12	A	1266	1184	74.10
13	A	1203	1125	7.03
14	A	1183	1106	4.29
15	A	1050	982	0.51
16	A	994	930	18.69
17	A	796	745	10.81
18	A	491	459	56.77
19	A	294	275	24.28
20	A	261	244	84.70
21	A	102	95	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.429	0.013
O2	1.370	-0.666	-0.002
N3	-0.472	0.660	-0.063
C4	-1.418	-0.439	0.015
H5	1.452	1.355	0.061
H6	-0.791	1.586	0.154
H7	-2.405	-0.076	-0.261
H8	-1.118	-1.218	-0.681
H9	-1.458	-0.872	1.016

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2073	1.3565	2.4398	1.0994	2.0223	3.3171	2.6676	2.8426
O2	1.2073		2.2709	2.7973	2.0243	3.1248	3.8296	2.6377	3.0124
N3	1.3565	2.2709		1.4520	2.0501	1.0028	2.0771	2.0795	2.1175
C4	2.4398	2.7973	1.4520		3.3852	2.1243	1.0872	1.0867	1.0913
H5	1.0994	2.0243	2.0501	3.3852		2.2565	4.1264	3.7120	3.7870
H6	2.0223	3.1248	1.0028	2.1243	2.2565		2.3532	2.9434	2.6888
H7	3.3171	3.8296	2.0771	1.0872	4.1264	2.3532		1.7710	1.7781
H8	2.6676	2.6377	2.0795	1.0867	3.7120	2.9434	1.7710		1.7650
H9	2.8426	3.0124	2.1175	1.0913	3.7870	2.6888	1.7781	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.582	C1	N3	H6	117.209
O2	C1	N3	124.582	O2	C1	H5	122.634
N3	C1	H5	112.759	N3	C4	H7	108.930
N3	C4	H8	109.150	N3	C4	H9	111.944
C4	N3	H6	118.705	H7	C4	H8	109.103
H7	C4	H9	109.413	H8	C4	H9	108.258

All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)