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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	-208.583488
Energy at 298.15K	-208.589443
HF Energy	-207.956976
Nuclear repulsion energy	118.801865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3461	30.89
2	A'	3158	3008	19.36
3	A'	3065	2919	49.04
4	A'	3009	2865	78.76
5	A'	1834	1746	438.27
6	A'	1576	1501	14.77
7	A'	1523	1450	19.38
8	A'	1514	1442	5.34
9	A'	1435	1367	12.92
10	A'	1337	1273	114.73
11	A'	1196	1139	32.82
12	A'	1036	987	44.16
13	A'	618	589	15.32
14	A'	351	334	8.42
15	A"	3129	2980	32.12
16	A"	1532	1459	5.03
17	A"	1176	1120	0.86
18	A"	1054	1004	0.04
19	A"	600	571	151.30
20	A"	190	181	1.86
21	A"	59	56	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.762	0.000
O2	1.405	-1.239	0.000
N3	0.000	0.571	0.000
C4	-1.334	1.142	0.000
H5	-0.635	-1.388	0.000
H6	0.807	1.184	0.000
H7	-2.064	0.325	0.000
H8	-1.507	1.756	0.893
H9	-1.507	1.756	-0.893

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2233	1.3615	2.4955	1.1077	2.0165	2.5831	3.2133	3.2133
O2	1.2233		2.2912	3.6297	2.0459	2.4959	3.8059	4.2717	4.2717
N3	1.3615	2.2912		1.4516	2.0589	1.0137	2.0789	2.1148	2.1148
C4	2.4955	3.6297	1.4516		2.6245	2.1419	1.0953	1.0971	1.0971
H5	1.1077	2.0459	2.0589	2.6245		2.9487	2.2308	3.3822	3.3822
H6	2.0165	2.4959	1.0137	2.1419	2.9487		2.9971	2.5452	2.5452
H7	2.5831	3.8059	2.0789	1.0953	2.2308	2.9971		1.7761	1.7761
H8	3.2133	4.2717	2.1148	1.0971	3.3822	2.5452	1.7761		1.7854
H9	3.2133	4.2717	2.1148	1.0971	3.3822	2.5452	1.7761	1.7854

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

using model chemistry: QCISD/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	124.988	C1	N3	H6	115.424
O2	C1	N3	124.768	O2	C1	H5	122.653
N3	C1	H5	112.580	N3	C4	H7	108.616
N3	C4	H8	111.391	N3	C4	H9	111.391
C4	N3	H6	119.588	H7	C4	H8	108.214
H7	C4	H9	108.214	H8	C4	H9	108.911

	hartrees
Energy at 0K	-208.585459
Energy at 298.15K	-208.591403
HF Energy	-207.958685
Nuclear repulsion energy	121.149219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3484	29.31
2	A	3195	3042	4.47
3	A	3141	2991	29.21
4	A	3069	2923	39.32
5	A	3018	2874	107.96
6	A	1822	1735	290.69
7	A	1594	1518	113.75
8	A	1552	1478	15.99
9	A	1538	1465	30.07
10	A	1489	1418	15.39
11	A	1451	1382	6.38
12	A	1263	1203	75.04
13	A	1191	1135	0.46
14	A	1177	1121	13.92
15	A	1039	989	1.19
16	A	994	946	16.82
17	A	780	743	4.53
18	A	504	480	45.44
19	A	301	287	13.16
20	A	239	228	108.79
21	A	48	46	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.436	0.008
O2	1.396	-0.666	-0.001
N3	-0.480	0.654	-0.033
C4	-1.435	-0.443	0.008
H5	1.445	1.378	0.030
H6	-0.811	1.601	0.086
H7	-2.326	-0.175	-0.569
H8	-0.961	-1.318	-0.441
H9	-1.731	-0.692	1.036

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2242	1.3617	2.4609	1.1069	2.0423	3.2990	2.5710	3.0102
O2	1.2242		2.2938	2.8395	2.0449	3.1659	3.7972	2.4847	3.2941
N3	1.3617	2.2938		1.4546	2.0577	1.0112	2.0938	2.0707	2.1257
C4	2.4609	2.8395	1.4546		3.4073	2.1385	1.0951	1.0923	1.0983
H5	1.1069	2.0449	2.0577	3.4073		2.2686	4.1226	3.6444	3.9222
H6	2.0423	3.1659	1.0112	2.1385	2.2686		2.4248	2.9709	2.6473
H7	3.2990	3.7972	2.0938	1.0951	4.1226	2.4248		1.7855	1.7878
H8	2.5710	2.4847	2.0707	1.0923	3.6444	2.9709	1.7855		1.7793
H9	3.0102	3.2941	2.1257	1.0983	3.9222	2.6473	1.7878	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.771	C1	N3	H6	118.033
O2	C1	N3	124.926	O2	C1	H5	122.542
N3	C1	H5	112.521	N3	C4	H7	109.608
N3	C4	H8	107.939	N3	C4	H9	111.988
C4	N3	H6	119.196	H7	C4	H8	109.429
H7	C4	H9	109.198	H8	C4	H9	108.637

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

using model chemistry: QCISD/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)