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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	-39.582430
Energy at 298.15K	-39.588447
HF Energy	-39.167801
Nuclear repulsion energy	65.500059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3488	21.98
2	A'	3101	3027	31.22
3	A'	2998	2926	89.62
4	A'	2979	2907	55.40
5	A'	1660	1620	372.82
6	A'	1556	1519	17.28
7	A'	1502	1465	8.16
8	A'	1463	1428	26.70
9	A'	1401	1367	22.36
10	A'	1308	1277	113.91
11	A'	1159	1131	48.71
12	A'	998	974	45.32
13	A'	577	564	11.85
14	A'	334	326	8.01
15	A"	3077	3003	41.84
16	A"	1508	1472	6.70
17	A"	1158	1131	2.85
18	A"	990	966	9.76
19	A"	650	634	177.27
20	A"	193	188	0.63
21	A"	96	93	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	-0.776	0.000
O2	1.447	-1.277	0.000
N3	0.000	0.590	0.000
C4	-1.369	1.169	0.000
H5	-0.640	-1.399	0.000
H6	0.806	1.213	0.000
H7	-2.095	0.343	0.000
H8	-1.537	1.783	0.899
H9	-1.537	1.783	-0.899

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2762	1.3929	2.5458	1.1064	2.0591	2.6195	3.2609	3.2609
O2	1.2762		2.3622	3.7303	2.0912	2.5716	3.8952	4.3678	4.3678
N3	1.3929	2.3622		1.4866	2.0899	1.0187	2.1099	2.1434	2.1434
C4	2.5458	3.7303	1.4866		2.6701	2.1753	1.1005	1.1014	1.1014
H5	1.1064	2.0912	2.0899	2.6701		2.9863	2.2696	3.4262	3.4262
H6	2.0591	2.5716	1.0187	2.1753	2.9863		3.0290	2.5735	2.5735
H7	2.6195	3.8952	2.1099	1.1005	2.2696	3.0290		1.7871	1.7871
H8	3.2609	4.3678	2.1434	1.1014	3.4262	2.5735	1.7871		1.7982
H9	3.2609	4.3678	2.1434	1.1014	3.4262	2.5735	1.7871	1.7982

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

using model chemistry: MP2/CEP-121G

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	124.258	C1	N3	H6	116.401
O2	C1	N3	124.445	O2	C1	H5	122.570
N3	C1	H5	112.986	N3	C4	H7	108.364
N3	C4	H8	110.964	N3	C4	H9	110.964
C4	N3	H6	119.341	H7	C4	H8	108.516
H7	C4	H9	108.516	H8	C4	H9	109.444

	hartrees
Energy at 0K	-39.584253
Energy at 298.15K
HF Energy	-39.169869
Nuclear repulsion energy	66.807877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3522	27.04
2	A	3123	3049	19.87
3	A	3091	3017	35.93
4	A	3004	2932	86.13
5	A	2989	2917	61.43
6	A	1629	1590	240.88
7	A	1558	1521	76.44
8	A	1531	1494	51.39
9	A	1503	1466	21.01
10	A	1482	1447	37.29
11	A	1388	1355	15.74
12	A	1230	1201	61.44
13	A	1175	1147	1.20
14	A	1169	1141	6.09
15	A	952	929	0.73
16	A	936	914	18.42
17	A	741	723	4.18
18	A	482	470	79.07
19	A	306	298	103.47
20	A	269	263	11.25
21	A	12i	12i	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	0.467	0.001
O2	1.419	-0.691	0.001
N3	-0.496	0.677	-0.005
C4	-1.452	-0.466	0.001
H5	1.470	1.402	-0.001
H6	-0.846	1.629	0.033
H7	-2.447	-0.086	-0.267
H8	-1.127	-1.214	-0.736
H9	-1.490	-0.947	0.992

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2780	1.3908	2.5108	1.1056	2.0802	3.3828	2.7189	2.9314
O2	1.2780		2.3530	2.8795	2.0935	3.2426	3.9224	2.7011	3.0836
N3	1.3908	2.3530		1.4898	2.0953	1.0155	2.1115	2.1224	2.1490
C4	2.5108	2.8795	1.4898		3.4677	2.1810	1.0988	1.0989	1.1017
H5	1.1056	2.0935	2.0953	3.4677		2.3276	4.1988	3.7582	3.9067
H6	2.0802	3.2426	1.0155	2.1810	2.3276		2.3653	2.9580	2.8230
H7	3.3828	3.9224	2.1115	1.0988	4.1988	2.3653		1.7986	1.8005
H8	2.7189	2.7011	2.1224	1.0989	3.7582	2.9580	1.7986		1.7852
H9	2.9314	3.0836	2.1490	1.1017	3.9067	2.8230	1.8005	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.260	C1	N3	H6	118.821
O2	C1	N3	123.637	O2	C1	H5	122.710
N3	C1	H5	113.651	N3	C4	H7	108.370
N3	C4	H8	109.214	N3	C4	H9	111.158
C4	N3	H6	119.848	H7	C4	H8	109.847
H7	C4	H9	109.812	H8	C4	H9	108.431

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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