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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	-208.296127
Energy at 298.15K	-208.302213
HF Energy	-207.859706
Nuclear repulsion energy	117.455356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3484	25.42
2	A'	3108	2982	23.91
3	A'	3022	2899	54.38
4	A'	3012	2890	58.15
5	A'	1752	1681	412.70
6	A'	1580	1516	12.20
7	A'	1521	1460	8.39
8	A'	1516	1454	1.72
9	A'	1446	1387	13.20
10	A'	1344	1290	146.06
11	A'	1180	1133	42.38
12	A'	1029	987	47.85
13	A'	608	583	15.64
14	A'	352	338	8.57
15	A"	3083	2958	37.29
16	A"	1538	1476	6.04
17	A"	1180	1132	3.42
18	A"	1038	996	0.26
19	A"	666	639	217.34
20	A"	201	193	0.50
21	A"	101	97	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.763	0.000
O2	1.431	-1.251	0.000
N3	0.000	0.581	0.000
C4	-1.357	1.146	0.000
H5	-0.624	-1.400	0.000
H6	0.795	1.209	0.000
H7	-2.083	0.319	0.000
H8	-1.536	1.761	0.897
H9	-1.536	1.761	-0.897

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2497	1.3729	2.5150	1.1056	2.0388	2.5992	3.2359	3.2359
O2	1.2497		2.3241	3.6764	2.0597	2.5409	3.8486	4.3211	4.3211
N3	1.3729	2.3241		1.4699	2.0770	1.0136	2.0997	2.1342	2.1342
C4	2.5150	3.6764	1.4699		2.6500	2.1529	1.1011	1.1019	1.1019
H5	1.1056	2.0597	2.0770	2.6500		2.9704	2.2552	3.4100	3.4100
H6	2.0388	2.5409	1.0136	2.1529	2.9704		3.0131	2.5576	2.5576
H7	2.5992	3.8486	2.0997	1.1011	2.2552	3.0131		1.7842	1.7842
H8	3.2359	4.3211	2.1342	1.1019	3.4100	2.5576	1.7842		1.7942
H9	3.2359	4.3211	2.1342	1.1019	3.4100	2.5576	1.7842	1.7942

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

using model chemistry: CCD/6-31G

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	124.387	C1	N3	H6	116.558
O2	C1	N3	124.729	O2	C1	H5	121.854
N3	C1	H5	113.417	N3	C4	H7	108.663
N3	C4	H8	111.359	N3	C4	H9	111.359
C4	N3	H6	119.055	H7	C4	H8	108.177
H7	C4	H9	108.177	H8	C4	H9	109.001

	hartrees
Energy at 0K	-208.298029
Energy at 298.15K	-208.304039
HF Energy	-207.861747
Nuclear repulsion energy	119.892563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3521	35.74
2	A	3131	3004	15.92
3	A	3101	2975	28.75
4	A	3033	2910	12.59
5	A	3024	2901	107.34
6	A	1732	1662	247.75
7	A	1589	1524	139.92
8	A	1566	1502	23.26
9	A	1535	1473	13.80
10	A	1504	1443	20.10
11	A	1438	1380	16.83
12	A	1268	1216	74.02
13	A	1203	1155	0.28
14	A	1188	1140	4.71
15	A	1020	979	1.64
16	A	968	929	15.37
17	A	777	746	6.41
18	A	495	475	103.27
19	A	329	316	96.73
20	A	282	271	12.45
21	A	37	36	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	0.453	0.001
O2	1.400	-0.682	0.001
N3	-0.483	0.668	-0.005
C4	-1.439	-0.453	0.001
H5	1.473	1.378	-0.002
H6	-0.830	1.616	0.030
H7	-2.437	-0.066	-0.249
H8	-1.139	-1.198	-0.750
H9	-1.476	-0.948	0.985

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2519	1.3700	2.4806	1.1045	2.0604	3.3568	2.7069	2.9046
O2	1.2519		2.3165	2.8483	2.0610	3.2020	3.8939	2.6980	3.0516
N3	1.3700	2.3165		1.4736	2.0807	1.0102	2.1017	2.1140	2.1398
C4	2.4806	2.8483	1.4736		3.4401	2.1570	1.0989	1.0996	1.1021
H5	1.1045	2.0610	2.0807	3.4401		2.3157	4.1754	3.7445	3.8839
H6	2.0604	3.2020	1.0102	2.1570	2.3157		2.3427	2.9364	2.8116
H7	3.3568	3.8939	2.1017	1.0989	4.1754	2.3427		1.7934	1.7952
H8	2.7069	2.6980	2.1140	1.0996	3.7445	2.9364	1.7934		1.7849
H9	2.9046	3.0516	2.1398	1.1021	3.8839	2.8116	1.7952	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.425	C1	N3	H6	119.142
O2	C1	N3	124.080	O2	C1	H5	121.881
N3	C1	H5	114.038	N3	C4	H7	108.693
N3	C4	H8	109.625	N3	C4	H9	111.541
C4	N3	H6	119.376	H7	C4	H8	109.324
H7	C4	H9	109.299	H8	C4	H9	108.334

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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