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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	-208.626633
Energy at 298.15K	-208.632585
HF Energy	-207.975916
Nuclear repulsion energy	119.238290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3480	39.59
2	A'	3231	3006	17.95
3	A'	3131	2914	54.13
4	A'	3093	2878	61.31
5	A'	1851	1723	620.62
6	A'	1589	1479	18.35
7	A'	1544	1437	15.08
8	A'	1526	1420	8.26
9	A'	1449	1348	13.46
10	A'	1349	1255	147.85
11	A'	1207	1124	32.67
12	A'	1045	972	43.07
13	A'	625	582	14.37
14	A'	353	328	8.65
15	A"	3204	2981	24.05
16	A"	1536	1429	5.45
17	A"	1185	1103	1.77
18	A"	1064	990	1.43
19	A"	582	541	142.79
20	A"	187	174	1.08
21	A"	51	47	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.755	0.000
O2	1.407	-1.227	0.000
N3	0.000	0.572	0.000
C4	-1.341	1.126	0.000
H5	-0.617	-1.385	0.000
H6	0.794	1.191	0.000
H7	-2.056	0.307	0.000
H8	-1.517	1.733	0.887
H9	-1.517	1.733	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2194	1.3570	2.4851	1.0986	2.0119	2.5683	3.1964	3.1964
O2	1.2194		2.2842	3.6180	2.0304	2.4948	3.7874	4.2544	4.2544
N3	1.3570	2.2842		1.4508	2.0522	1.0064	2.0727	2.1061	2.1061
C4	2.4851	3.6180	1.4508		2.6137	2.1353	1.0876	1.0890	1.0890
H5	1.0986	2.0304	2.0522	2.6137		2.9370	2.2208	3.3645	3.3645
H6	2.0119	2.4948	1.0064	2.1353	2.9370		2.9833	2.5336	2.5336
H7	2.5683	3.7874	2.0727	1.0876	2.2208	2.9833		1.7639	1.7639
H8	3.1964	4.2544	2.1061	1.0890	3.3645	2.5336	1.7639		1.7738
H9	3.1964	4.2544	2.1061	1.0890	3.3645	2.5336	1.7639	1.7738

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

using model chemistry: MP3/6-31+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	124.492	C1	N3	H6	115.915
O2	C1	N3	124.811	O2	C1	H5	122.225
N3	C1	H5	112.965	N3	C4	H7	108.639
N3	C4	H8	111.244	N3	C4	H9	111.244
C4	N3	H6	119.593	H7	C4	H8	108.275
H7	C4	H9	108.275	H8	C4	H9	109.069

	hartrees
Energy at 0K	-208.628861
Energy at 298.15K	-208.634722
HF Energy	-207.977792
Nuclear repulsion energy	121.666369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3516	48.14
2	A	3251	3025	12.83
3	A	3220	2997	19.19
4	A	3141	2923	30.65
5	A	3105	2889	89.91
6	A	1840	1712	423.96
7	A	1599	1488	155.86
8	A	1562	1453	19.36
9	A	1534	1427	13.09
10	A	1509	1404	13.78
11	A	1468	1366	7.01
12	A	1281	1192	61.46
13	A	1206	1122	2.99
14	A	1186	1104	2.98
15	A	1053	980	0.11
16	A	1001	931	18.80
17	A	785	730	7.46
18	A	471	438	22.69
19	A	278	259	11.98
20	A	190	177	111.80
21	A	56	52	8.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.437	0.005
O2	1.377	-0.671	-0.000
N3	-0.474	0.658	-0.022
C4	-1.423	-0.444	0.005
H5	1.455	1.361	0.019
H6	-0.803	1.602	0.061
H7	-2.415	-0.053	-0.202
H8	-1.156	-1.172	-0.755
H9	-1.425	-0.942	0.974

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2205	1.3559	2.4502	1.0974	2.0344	3.3211	2.6920	2.8420
O2	1.2205		2.2783	2.8088	2.0332	3.1496	3.8468	2.6905	2.9784
N3	1.3559	2.2783		1.4545	2.0535	1.0032	2.0748	2.0865	2.1114
C4	2.4502	2.8088	1.4545		3.3971	2.1385	1.0861	1.0867	1.0893
H5	1.0974	2.0332	2.0535	3.3971		2.2712	4.1260	3.7198	3.8092
H6	2.0344	3.1496	1.0032	2.1385	2.2712		2.3251	2.9135	2.7740
H7	3.3211	3.8468	2.0748	1.0861	4.1260	2.3251		1.7729	1.7760
H8	2.6920	2.6905	2.0865	1.0867	3.7198	2.9135	1.7729		1.7652
H9	2.8420	2.9784	2.1114	1.0893	3.8092	2.7740	1.7760	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.302	C1	N3	H6	118.392
O2	C1	N3	124.247	O2	C1	H5	122.518
N3	C1	H5	113.231	N3	C4	H7	108.636
N3	C4	H8	109.535	N3	C4	H9	111.395
C4	N3	H6	119.819	H7	C4	H8	109.366
H7	C4	H9	109.455	H8	C4	H9	108.430

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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