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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	-208.580946
Energy at 298.15K	-208.586904
HF Energy	-207.957269
Nuclear repulsion energy	118.894797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3435	31.86
2	A'	3162	2986	19.03
3	A'	3069	2898	48.05
4	A'	3017	2849	74.86
5	A'	1852	1749	457.69
6	A'	1578	1490	15.98
7	A'	1529	1444	19.65
8	A'	1516	1432	7.10
9	A'	1440	1359	12.98
10	A'	1341	1266	118.46
11	A'	1199	1132	32.63
12	A'	1039	981	44.49
13	A'	621	586	15.69
14	A'	352	333	8.43
15	A"	3133	2959	31.36
16	A"	1533	1448	5.13
17	A"	1178	1112	0.86
18	A"	1059	1000	0.04
19	A"	599	566	152.04
20	A"	190	180	1.87
21	A"	57	54	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.761	0.000
O2	1.404	-1.237	0.000
N3	0.000	0.571	0.000
C4	-1.335	1.140	0.000
H5	-0.633	-1.388	0.000
H6	0.806	1.185	0.000
H7	-2.064	0.323	0.000
H8	-1.508	1.754	0.892
H9	-1.508	1.754	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2210	1.3607	2.4943	1.1071	2.0158	2.5822	3.2120	3.2120
O2	1.2210		2.2889	3.6266	2.0427	2.4945	3.8028	4.2686	4.2686
N3	1.3607	2.2889		1.4511	2.0581	1.0135	2.0785	2.1142	2.1142
C4	2.4943	3.6266	1.4511		2.6236	2.1413	1.0951	1.0968	1.0968
H5	1.1071	2.0427	2.0581	2.6236		2.9477	2.2305	3.3812	3.3812
H6	2.0158	2.4945	1.0135	2.1413	2.9477		2.9965	2.5445	2.5445
H7	2.5822	3.8028	2.0785	1.0951	2.2305	2.9965		1.7755	1.7755
H8	3.2120	4.2686	2.1142	1.0968	3.3812	2.5445	1.7755		1.7849
H9	3.2120	4.2686	2.1142	1.0968	3.3812	2.5445	1.7755	1.7849

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

using model chemistry: CCSD/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	124.980	C1	N3	H6	115.436
O2	C1	N3	124.804	O2	C1	H5	122.585
N3	C1	H5	112.612	N3	C4	H7	108.633
N3	C4	H8	111.395	N3	C4	H9	111.395
C4	N3	H6	119.584	H7	C4	H8	108.202
H7	C4	H9	108.202	H8	C4	H9	108.909

	hartrees
Energy at 0K	-208.582941
Energy at 298.15K	-208.588855
HF Energy	-207.958991
Nuclear repulsion energy	121.279077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3459	31.84
2	A	3198	3020	5.66
3	A	3150	2974	27.27
4	A	3076	2905	37.03
5	A	3026	2857	103.44
6	A	1840	1738	303.35
7	A	1595	1506	123.17
8	A	1554	1467	15.68
9	A	1538	1452	26.21
10	A	1492	1409	13.87
11	A	1457	1376	5.79
12	A	1268	1197	72.26
13	A	1194	1128	0.27
14	A	1178	1112	12.48
15	A	1044	986	1.15
16	A	997	941	16.50
17	A	784	740	5.80
18	A	497	470	43.74
19	A	298	282	13.30
20	A	238	225	112.16
21	A	36	34	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.436	0.008
O2	1.390	-0.667	-0.001
N3	-0.478	0.656	-0.036
C4	-1.431	-0.443	0.008
H5	1.449	1.374	0.031
H6	-0.810	1.602	0.096
H7	-2.355	-0.142	-0.493
H8	-0.994	-1.295	-0.517
H9	-1.660	-0.748	1.038

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2220	1.3607	2.4568	1.1063	2.0417	3.3088	2.5923	2.9717
O2	1.2220		2.2896	2.8297	2.0423	3.1618	3.8140	2.5184	3.2234
N3	1.3607	2.2896		1.4546	2.0581	1.0110	2.0903	2.0740	2.1257
C4	2.4568	2.8297	1.4546		3.4052	2.1384	1.0942	1.0920	1.0978
H5	1.1063	2.0423	2.0581	3.4052		2.2715	4.1290	3.6593	3.8966
H6	2.0417	3.1618	1.0110	2.1384	2.2715		2.4035	2.9663	2.6697
H7	3.3088	3.8140	2.0903	1.0942	4.1290	2.4035		1.7842	1.7871
H8	2.5923	2.5184	2.0740	1.0920	3.6593	2.9663	1.7842		1.7776
H9	2.9717	3.2234	2.1257	1.0978	3.8966	2.6697	1.7871	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.507	C1	N3	H6	118.077
O2	C1	N3	124.790	O2	C1	H5	122.528
N3	C1	H5	112.670	N3	C4	H7	109.380
N3	C4	H8	108.222	N3	C4	H9	112.029
C4	N3	H6	119.201	H7	C4	H8	109.396
H7	C4	H9	109.233	H8	C4	H9	108.542

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

using model chemistry: CCSD/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)