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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	-208.734430
Energy at 298.15K	-208.740454
HF Energy	-207.983885
Nuclear repulsion energy	119.642315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3507	39.08
2	A'	3190	3021	12.35
3	A'	3090	2927	42.01
4	A'	3019	2860	63.81
5	A'	1882	1782	477.23
6	A'	1572	1489	19.18
7	A'	1527	1446	15.96
8	A'	1509	1429	11.34
9	A'	1440	1364	13.65
10	A'	1335	1264	123.80
11	A'	1201	1138	26.86
12	A'	1036	981	46.35
13	A'	626	593	14.09
14	A'	351	332	7.95
15	A"	3156	2989	22.72
16	A"	1521	1440	4.85
17	A"	1181	1118	0.60
18	A"	1089	1031	0.03
19	A"	605	573	119.57
20	A"	196	185	0.98
21	A"	74	70	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.754	0.000
O2	1.401	-1.222	0.000
N3	0.000	0.571	0.000
C4	-1.336	1.121	0.000
H5	-0.623	-1.377	0.000
H6	0.792	1.192	0.000
H7	-2.054	0.300	0.000
H8	-1.520	1.731	0.888
H9	-1.520	1.731	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2059	1.3558	2.4805	1.1046	2.0093	2.5688	3.1992	3.1992
O2	1.2059		2.2747	3.6016	2.0298	2.4887	3.7745	4.2468	4.2468
N3	1.3558	2.2747		1.4442	2.0447	1.0061	2.0716	2.1082	2.1082
C4	2.4805	3.6016	1.4442		2.5966	2.1286	1.0908	1.0928	1.0928
H5	1.1046	2.0298	2.0447	2.5966		2.9322	2.2035	3.3537	3.3537
H6	2.0093	2.4887	1.0061	2.1286	2.9322		2.9822	2.5347	2.5347
H7	2.5688	3.7745	2.0716	1.0908	2.2035	2.9822		1.7665	1.7665
H8	3.1992	4.2468	2.1082	1.0928	3.3537	2.5347	1.7665		1.7750
H9	3.1992	4.2468	2.1082	1.0928	3.3537	2.5347	1.7665	1.7750

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

using model chemistry: CCD/6-31G(2df,p)

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	124.682	C1	N3	H6	115.781
O2	C1	N3	125.133	O2	C1	H5	122.866
N3	C1	H5	112.001	N3	C4	H7	108.812
N3	C4	H8	111.649	N3	C4	H9	111.649
C4	N3	H6	119.537	H7	C4	H8	107.993
H7	C4	H9	107.993	H8	C4	H9	108.612

	hartrees
Energy at 0K	-208.736504
Energy at 298.15K	-208.742476
HF Energy	-207.985410
Nuclear repulsion energy	121.833764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3543	42.05
2	A	3223	3053	0.44
3	A	3164	2997	23.02
4	A	3098	2934	36.01
5	A	3033	2873	86.36
6	A	1868	1770	337.68
7	A	1596	1512	112.07
8	A	1536	1455	5.83
9	A	1533	1452	42.53
10	A	1479	1401	19.60
11	A	1465	1388	1.20
12	A	1260	1194	85.82
13	A	1187	1124	17.18
14	A	1184	1121	0.84
15	A	1071	1015	0.70
16	A	992	939	22.49
17	A	785	743	1.13
18	A	529	501	37.16
19	A	308	292	13.43
20	A	240	227	81.99
21	A	36	34	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.432	0.004
O2	1.361	-0.671	0.000
N3	-0.468	0.661	-0.022
C4	-1.413	-0.440	0.005
H5	1.459	1.356	0.021
H6	-0.795	1.604	0.062
H7	-2.410	-0.056	-0.206
H8	-1.141	-1.172	-0.754
H9	-1.418	-0.941	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2105	1.3498	2.4365	1.1004	2.0311	3.3152	2.6760	2.8336
O2	1.2105		2.2622	2.7832	2.0299	3.1352	3.8262	2.6604	2.9572
N3	1.3498	2.2622		1.4510	2.0489	1.0020	2.0786	2.0859	2.1127
C4	2.4365	2.7832	1.4510		3.3874	2.1358	1.0892	1.0899	1.0924
H5	1.1004	2.0299	2.0489	3.3874		2.2686	4.1251	3.7088	3.8035
H6	2.0311	3.1352	1.0020	2.1358	2.2686		2.3310	2.9145	2.7749
H7	3.3152	3.8262	2.0786	1.0892	4.1251	2.3310		1.7773	1.7790
H8	2.6760	2.6604	2.0859	1.0899	3.7088	2.9145	1.7773		1.7675
H9	2.8336	2.9572	2.1127	1.0924	3.8035	2.7749	1.7790	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.856	C1	N3	H6	118.713
O2	C1	N3	124.068	O2	C1	H5	122.833
N3	C1	H5	113.098	N3	C4	H7	108.989
N3	C4	H8	109.533	N3	C4	H9	111.555
C4	N3	H6	119.955	H7	C4	H8	109.295
H7	C4	H9	109.261	H8	C4	H9	108.177

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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