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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	-208.643511
Energy at 298.15K	-208.649479
HF Energy	-207.976072
Nuclear repulsion energy	119.339809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3486	39.61
2	A'	3235	3013	17.66
3	A'	3134	2920	53.91
4	A'	3095	2883	61.58
5	A'	1855	1728	622.40
6	A'	1592	1483	18.52
7	A'	1546	1441	15.34
8	A'	1529	1424	8.20
9	A'	1451	1352	13.62
10	A'	1350	1258	146.25
11	A'	1209	1126	32.22
12	A'	1046	974	43.36
13	A'	626	584	14.36
14	A'	353	329	8.64
15	A"	3208	2988	23.76
16	A"	1539	1434	5.60
17	A"	1187	1106	1.74
18	A"	1068	995	1.38
19	A"	587	546	143.05
20	A"	188	175	1.06
21	A"	55	51	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.754	0.000
O2	1.406	-1.226	0.000
N3	0.000	0.572	0.000
C4	-1.339	1.126	0.000
H5	-0.617	-1.383	0.000
H6	0.793	1.190	0.000
H7	-2.054	0.307	0.000
H8	-1.516	1.732	0.886
H9	-1.516	1.732	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2185	1.3557	2.4829	1.0977	2.0100	2.5664	3.1936	3.1936
O2	1.2185		2.2827	3.6152	2.0286	2.4931	3.7846	4.2512	4.2512
N3	1.3557	2.2827		1.4494	2.0501	1.0057	2.0708	2.1042	2.1042
C4	2.4829	3.6152	1.4494		2.6112	2.1334	1.0864	1.0879	1.0879
H5	1.0977	2.0286	2.0501	2.6112		2.9343	2.2191	3.3614	3.3614
H6	2.0100	2.4931	1.0057	2.1334	2.9343		2.9807	2.5315	2.5315
H7	2.5664	3.7846	2.0708	1.0864	2.2191	2.9807		1.7619	1.7619
H8	3.1936	4.2512	2.1042	1.0879	3.3614	2.5315	1.7619		1.7719
H9	3.1936	4.2512	2.1042	1.0879	3.3614	2.5315	1.7619	1.7719

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

using model chemistry: MP3=FULL/6-31+G**

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	124.511	C1	N3	H6	115.897
O2	C1	N3	124.856	O2	C1	H5	122.200
N3	C1	H5	112.944	N3	C4	H7	108.652
N3	C4	H8	111.265	N3	C4	H9	111.265
C4	N3	H6	119.592	H7	C4	H8	108.254
H7	C4	H9	108.254	H8	C4	H9	109.055

	hartrees
Energy at 0K	-208.645771
Energy at 298.15K	-208.651652
HF Energy	-207.977948
Nuclear repulsion energy	121.774461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3522	48.41
2	A	3254	3032	12.70
3	A	3224	3003	18.92
4	A	3143	2928	30.55
5	A	3106	2894	89.86
6	A	1843	1717	425.07
7	A	1601	1491	154.71
8	A	1564	1457	20.25
9	A	1536	1431	13.29
10	A	1512	1409	13.60
11	A	1470	1370	7.10
12	A	1283	1195	60.63
13	A	1207	1125	2.89
14	A	1189	1108	2.88
15	A	1057	985	0.11
16	A	1002	934	18.89
17	A	786	732	7.45
18	A	474	441	23.38
19	A	279	259	12.04
20	A	198	185	111.74
21	A	59	55	8.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.436	0.005
O2	1.376	-0.670	-0.000
N3	-0.473	0.658	-0.022
C4	-1.421	-0.443	0.005
H5	1.454	1.360	0.019
H6	-0.802	1.601	0.061
H7	-2.413	-0.053	-0.199
H8	-1.157	-1.170	-0.757
H9	-1.421	-0.944	0.972

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2195	1.3546	2.4476	1.0966	2.0326	3.3183	2.6903	2.8382
O2	1.2195		2.2765	2.8063	2.0315	3.1471	3.8437	2.6899	2.9735
N3	1.3546	2.2765		1.4530	2.0516	1.0025	2.0732	2.0847	2.1094
C4	2.4476	2.8063	1.4530		3.3938	2.1368	1.0850	1.0856	1.0882
H5	1.0966	2.0315	2.0516	3.3938		2.2691	4.1226	3.7169	3.8052
H6	2.0326	3.1471	1.0025	2.1368	2.2691		2.3235	2.9106	2.7728
H7	3.3183	3.8437	2.0732	1.0850	4.1226	2.3235		1.7709	1.7741
H8	2.6903	2.6899	2.0847	1.0856	3.7169	2.9106	1.7709		1.7631
H9	2.8382	2.9735	2.1094	1.0882	3.8052	2.7728	1.7741	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.290	C1	N3	H6	118.390
O2	C1	N3	124.265	O2	C1	H5	122.506
N3	C1	H5	113.224	N3	C4	H7	108.677
N3	C4	H8	109.560	N3	C4	H9	111.403
C4	N3	H6	119.840	H7	C4	H8	109.344
H7	C4	H9	109.441	H8	C4	H9	108.393

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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