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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	-207.218330
Energy at 298.15K	-207.224459
HF Energy	-206.794945
Nuclear repulsion energy	117.922614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3608	23.29
2	A'	3133	3133	20.35
3	A'	3059	3059	39.83
4	A'	2992	2992	79.17
5	A'	1792	1792	333.29
6	A'	1619	1619	10.72
7	A'	1536	1536	7.54
8	A'	1521	1521	3.46
9	A'	1485	1485	14.74
10	A'	1322	1322	122.60
11	A'	1171	1171	66.13
12	A'	1024	1024	50.76
13	A'	619	619	14.85
14	A'	354	354	6.89
15	A"	3108	3108	37.77
16	A"	1581	1581	5.15
17	A"	1190	1190	2.43
18	A"	1095	1095	0.00
19	A"	660	660	194.83
20	A"	208	208	1.50
21	A"	106	106	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	-0.752	0.000
O2	1.437	-1.233	0.000
N3	0.000	0.587	0.000
C4	-1.374	1.115	0.000
H5	-0.614	-1.369	0.000
H6	0.779	1.235	0.000
H7	-2.067	0.266	0.000
H8	-1.572	1.721	0.892
H9	-1.572	1.721	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2346	1.3721	2.5068	1.1026	2.0436	2.5765	3.2268	3.2268
O2	1.2346		2.3188	3.6619	2.0551	2.5538	3.8110	4.3094	4.3094
N3	1.3721	2.3188		1.4716	2.0505	1.0130	2.0922	2.1336	2.1336
C4	2.5068	3.6619	1.4716		2.5975	2.1562	1.0960	1.0968	1.0968
H5	1.1026	2.0551	2.0505	2.5975		2.9531	2.1877	3.3557	3.3557
H6	2.0436	2.5538	1.0130	2.1562	2.9531		3.0067	2.5611	2.5611
H7	2.5765	3.8110	2.0922	1.0960	2.1877	3.0067		1.7771	1.7771
H8	3.2268	4.3094	2.1336	1.0968	3.3557	2.5611	1.7771		1.7850
H9	3.2268	4.3094	2.1336	1.0968	3.3557	2.5611	1.7771	1.7850

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

using model chemistry: MP3=FULL/3-21G

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	123.613	C1	N3	H6	117.123
O2	C1	N3	125.546	O2	C1	H5	123.016
N3	C1	H5	111.438	N3	C4	H7	108.251
N3	C4	H8	111.506	N3	C4	H9	111.506
C4	N3	H6	119.264	H7	C4	H8	108.275
H7	C4	H9	108.275	H8	C4	H9	108.921

	hartrees
Energy at 0K	-207.220783
Energy at 298.15K	-207.227026
HF Energy	-206.797370
Nuclear repulsion energy	120.389018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3636	31.02
2	A	3175	3175	1.57
3	A	3117	3117	38.98
4	A	3068	3068	34.30
5	A	3013	3013	104.93
6	A	1771	1771	199.74
7	A	1616	1616	32.28
8	A	1602	1602	7.26
9	A	1558	1558	108.42
10	A	1501	1501	34.43
11	A	1477	1477	6.52
12	A	1228	1228	102.57
13	A	1202	1202	50.82
14	A	1193	1193	2.37
15	A	1074	1074	2.52
16	A	956	956	16.89
17	A	801	801	0.29
18	A	541	541	109.33
19	A	321	321	81.95
20	A	318	318	14.66
21	A	116	116	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	0.445	0.000
O2	1.381	-0.682	0.002
N3	-0.479	0.677	-0.014
C4	-1.425	-0.454	0.003
H5	1.462	1.374	0.011
H6	-0.824	1.625	0.054
H7	-2.429	-0.082	-0.222
H8	-1.136	-1.189	-0.755
H9	-1.440	-0.962	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2379	1.3684	2.4645	1.1017	2.0645	3.3475	2.6952	2.8756
O2	1.2379		2.3038	2.8152	2.0581	3.1915	3.8630	2.6767	2.9981
N3	1.3684	2.3038		1.4748	2.0620	1.0104	2.1027	2.1130	2.1428
C4	2.4645	2.8152	1.4748		3.4169	2.1641	1.0936	1.0951	1.0978
H5	1.1017	2.0581	2.0620	3.4169		2.2998	4.1605	3.7290	3.8485
H6	2.0645	3.1915	1.0104	2.1641	2.2998		2.3586	2.9442	2.8140
H7	3.3475	3.8630	2.1027	1.0936	4.1605	2.3586		1.7835	1.7847
H8	2.6952	2.6767	2.1130	1.0951	3.7290	2.9442	1.7835		1.7728
H9	2.8756	2.9981	2.1428	1.0978	3.8485	2.8140	1.7847	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.134	C1	N3	H6	119.669
O2	C1	N3	124.160	O2	C1	H5	123.094
N3	C1	H5	112.746	N3	C4	H7	109.004
N3	C4	H8	109.731	N3	C4	H9	111.969
C4	N3	H6	119.935	H7	C4	H8	109.150
H7	C4	H9	109.056	H8	C4	H9	107.887

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

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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