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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	-208.631004
Energy at 298.15K	-208.636943
HF Energy	-207.975630
Nuclear repulsion energy	119.097574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3501	38.66
2	A'	3214	3028	18.50
3	A'	3113	2933	56.02
4	A'	3075	2897	62.62
5	A'	1837	1731	605.92
6	A'	1585	1494	16.71
7	A'	1538	1449	15.50
8	A'	1523	1435	8.10
9	A'	1445	1361	12.65
10	A'	1344	1267	150.36
11	A'	1204	1134	33.78
12	A'	1041	981	43.52
13	A'	622	586	13.69
14	A'	352	332	8.38
15	A"	3185	3001	24.89
16	A"	1533	1445	5.17
17	A"	1182	1114	1.87
18	A"	1061	1000	1.37
19	A"	581	548	142.64
20	A"	185	175	1.10
21	A"	47	45	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.756	0.000
O2	1.407	-1.231	0.000
N3	0.000	0.573	0.000
C4	-1.340	1.130	0.000
H5	-0.620	-1.386	0.000
H6	0.796	1.191	0.000
H7	-2.058	0.312	0.000
H8	-1.515	1.738	0.888
H9	-1.515	1.738	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2216	1.3582	2.4878	1.0999	2.0139	2.5722	3.1998	3.1998
O2	1.2216		2.2878	3.6227	2.0333	2.4983	3.7934	4.2597	4.2597
N3	1.3582	2.2878		1.4514	2.0539	1.0080	2.0745	2.1076	2.1076
C4	2.4878	3.6227	1.4514		2.6169	2.1367	1.0888	1.0903	1.0903
H5	1.0999	2.0333	2.0539	2.6169		2.9401	2.2248	3.3687	3.3687
H6	2.0139	2.4983	1.0080	2.1367	2.9401		2.9863	2.5350	2.5350
H7	2.5722	3.7934	2.0745	1.0888	2.2248	2.9863		1.7659	1.7659
H8	3.1998	4.2597	2.1076	1.0903	3.3687	2.5350	1.7659		1.7759
H9	3.1998	4.2597	2.1076	1.0903	3.3687	2.5350	1.7659	1.7759

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

using model chemistry: CCD/6-31+G**

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	124.581	C1	N3	H6	115.879
O2	C1	N3	124.867	O2	C1	H5	122.201
N3	C1	H5	112.932	N3	C4	H7	108.666
N3	C4	H8	111.238	N3	C4	H9	111.238
C4	N3	H6	119.540	H7	C4	H8	108.273
H7	C4	H9	108.273	H8	C4	H9	109.060

	hartrees
Energy at 0K	-208.633208
Energy at 298.15K	-208.639073
HF Energy	-207.977510
Nuclear repulsion energy	121.520111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3537	46.22
2	A	3232	3046	13.58
3	A	3203	3018	19.86
4	A	3122	2942	31.54
5	A	3084	2906	92.63
6	A	1826	1720	413.39
7	A	1593	1501	151.73
8	A	1558	1468	21.86
9	A	1530	1442	12.66
10	A	1506	1419	14.05
11	A	1461	1377	6.69
12	A	1277	1203	62.58
13	A	1202	1133	3.87
14	A	1184	1116	2.51
15	A	1050	989	0.10
16	A	996	939	19.17
17	A	781	736	7.23
18	A	469	442	23.32
19	A	277	261	11.81
20	A	193	182	111.39
21	A	61	58	9.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.438	0.005
O2	1.380	-0.671	-0.000
N3	-0.475	0.658	-0.024
C4	-1.424	-0.444	0.006
H5	1.454	1.364	0.021
H6	-0.805	1.603	0.065
H7	-2.420	-0.050	-0.183
H8	-1.170	-1.167	-0.767
H9	-1.412	-0.953	0.971

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2225	1.3573	2.4522	1.0989	2.0362	3.3251	2.7029	2.8367
O2	1.2225		2.2820	2.8134	2.0362	3.1539	3.8545	2.7085	2.9700
N3	1.3573	2.2820		1.4551	2.0551	1.0048	2.0759	2.0889	2.1127
C4	2.4522	2.8134	1.4551		3.3997	2.1400	1.0874	1.0879	1.0905
H5	1.0989	2.0362	2.0551	3.3997		2.2721	4.1295	3.7300	3.8065
H6	2.0362	3.1539	1.0048	2.1400	2.2721		2.3247	2.9149	2.7789
H7	3.3251	3.8545	2.0759	1.0874	4.1295	2.3247		1.7744	1.7780
H8	2.7029	2.7085	2.0889	1.0879	3.7300	2.9149	1.7744		1.7674
H9	2.8367	2.9700	2.1127	1.0905	3.8065	2.7789	1.7780	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.330	C1	N3	H6	118.324
O2	C1	N3	124.315	O2	C1	H5	122.513
N3	C1	H5	113.167	N3	C4	H7	108.608
N3	C4	H8	109.614	N3	C4	H9	111.381
C4	N3	H6	119.785	H7	C4	H8	109.320
H7	C4	H9	109.445	H8	C4	H9	108.450

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

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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