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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	-208.724225
Energy at 298.15K
HF Energy	-208.033679
Nuclear repulsion energy	119.375081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3499	31.91
2	A'	3159	3015	20.53
3	A'	3068	2928	53.86
4	A'	3017	2880	73.39
5	A'	1821	1738	530.74
6	A'	1569	1497	14.90
7	A'	1523	1454	12.41
8	A'	1508	1439	6.79
9	A'	1438	1372	11.02
10	A'	1323	1263	142.25
11	A'	1192	1138	38.88
12	A'	1032	985	44.45
13	A'	622	594	13.28
14	A'	349	333	8.30
15	A"	3130	2988	29.53
16	A"	1505	1436	4.32
17	A"	1178	1125	1.58
18	A"	1050	1002	0.85
19	A"	546	521	129.95
20	A"	179	171	1.35
21	A"	70i	67i	4.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.754	0.000
O2	1.406	-1.222	0.000
N3	0.000	0.573	0.000
C4	-1.342	1.121	0.000
H5	-0.619	-1.381	0.000
H6	0.791	1.197	0.000
H7	-2.055	0.296	0.000
H8	-1.524	1.727	0.889
H9	-1.524	1.727	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2123	1.3574	2.4843	1.1022	2.0143	2.5674	3.1987	3.1987
O2	1.2123		2.2801	3.6114	2.0311	2.4960	3.7794	4.2519	4.2519
N3	1.3574	2.2801		1.4494	2.0487	1.0076	2.0731	2.1088	2.1088
C4	2.4843	3.6114	1.4494		2.6040	2.1340	1.0903	1.0918	1.0918
H5	1.1022	2.0311	2.0487	2.6040		2.9375	2.2076	3.3572	3.3572
H6	2.0143	2.4960	1.0076	2.1340	2.9375		2.9847	2.5360	2.5360
H7	2.5674	3.7794	2.0731	1.0903	2.2076	2.9847		1.7667	1.7667
H8	3.1987	4.2519	2.1088	1.0918	3.3572	2.5360	1.7667		1.7787
H9	3.1987	4.2519	2.1088	1.0918	3.3572	2.5360	1.7667	1.7787

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

using model chemistry: CCSD/TZVP

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	124.491	C1	N3	H6	116.018
O2	C1	N3	124.983	O2	C1	H5	122.624
N3	C1	H5	112.392	N3	C4	H7	108.606
N3	C4	H8	111.390	N3	C4	H9	111.390
C4	N3	H6	119.491	H7	C4	H8	108.126
H7	C4	H9	108.126	H8	C4	H9	109.091

	hartrees
Energy at 0K	-208.726671
Energy at 298.15K	-208.732739
HF Energy	-208.035281
Nuclear repulsion energy	121.763255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3521	31.68
2	A	3184	3039	11.28
3	A	3148	3005	24.09
4	A	3072	2932	35.04
5	A	3027	2889	100.34
6	A	1813	1730	343.47
7	A	1570	1498	115.32
8	A	1533	1463	18.49
9	A	1511	1442	27.18
10	A	1492	1424	11.91
11	A	1463	1397	4.26
12	A	1255	1198	72.82
13	A	1195	1141	9.16
14	A	1177	1123	3.46
15	A	1038	991	0.48
16	A	983	938	17.12
17	A	788	752	10.19
18	A	487	465	55.23
19	A	291	278	23.81
20	A	258	246	83.68
21	A	102	97	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.432	0.013
O2	1.376	-0.667	-0.002
N3	-0.475	0.660	-0.064
C4	-1.421	-0.442	0.015
H5	1.450	1.362	0.062
H6	-0.795	1.588	0.155
H7	-2.410	-0.076	-0.259
H8	-1.122	-1.220	-0.683
H9	-1.459	-0.876	1.018

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2130	1.3593	2.4451	1.1012	2.0260	3.3229	2.6743	2.8474
O2	1.2130		2.2789	2.8068	2.0313	3.1343	3.8407	2.6478	3.0204
N3	1.3593	2.2789		1.4544	2.0528	1.0054	2.0794	2.0825	2.1207
C4	2.4451	2.8068	1.4544		3.3909	2.1282	1.0890	1.0882	1.0930
H5	1.1012	2.0313	2.0528	3.3909		2.2582	4.1315	3.7196	3.7924
H6	2.0260	3.1343	1.0054	2.1282	2.2582		2.3555	2.9485	2.6932
H7	3.3229	3.8407	2.0794	1.0890	4.1315	2.3555		1.7742	1.7811
H8	2.6743	2.6478	2.0825	1.0882	3.7196	2.9485	1.7742		1.7682
H9	2.8474	3.0204	2.1207	1.0930	3.7924	2.6932	1.7811	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.648	C1	N3	H6	117.120
O2	C1	N3	124.637	O2	C1	H5	122.675
N3	C1	H5	112.663	N3	C4	H7	108.839
N3	C4	H8	109.130	N3	C4	H9	111.928
C4	N3	H6	118.678	H7	C4	H8	109.156
H7	C4	H9	109.429	H8	C4	H9	108.320

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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