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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	-206.131524
Energy at 298.15K
HF Energy	-206.050160
Nuclear repulsion energy	115.760478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3818	13.80
2	A'	3508	3508	1.09
3	A'	3315	3315	15.39
4	A'	3245	3245	28.64
5	A'	1874	1874	159.38
6	A'	1710	1710	6.30
7	A'	1611	1611	18.62
8	A'	1569	1569	2.09
9	A'	1465	1465	2.13
10	A'	1312	1312	81.96
11	A'	1237	1237	19.52
12	A'	1056	1056	39.71
13	A'	592	592	5.96
14	A'	328	328	3.36
15	A"	3462	3462	5.02
16	A"	1676	1676	4.62
17	A"	1218	1218	2.58
18	A"	983	983	1.99
19	A"	459	459	106.63
20	A"	176	176	3.30
21	A"	151i	151i	21.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.795	0.000
O2	1.439	-1.285	0.000
N3	0.000	0.600	0.000
C4	-1.362	1.173	0.000
H5	-0.677	-1.375	0.000
H6	0.804	1.258	0.000
H7	-2.087	0.342	0.000
H8	-1.545	1.796	0.897
H9	-1.545	1.796	-0.897

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2541	1.4237	2.5665	1.1228	2.1177	2.6301	3.2966	3.2966
O2	1.2541		2.3712	3.7269	2.1180	2.6209	3.8833	4.3820	4.3820
N3	1.4237	2.3712		1.4779	2.0877	1.0387	2.1026	2.1500	2.1500
C4	2.5665	3.7269	1.4779		2.6391	2.1673	1.1027	1.1074	1.1074
H5	1.1228	2.1180	2.0877	2.6391		3.0207	2.2221	3.4085	3.4085
H6	2.1177	2.6209	1.0387	2.1673	3.0207		3.0319	2.5707	2.5707
H7	2.6301	3.8833	2.1026	1.1027	2.2221	3.0319		1.7927	1.7927
H8	3.2966	4.3820	2.1500	1.1074	3.4085	2.5707	1.7927		1.7941
H9	3.2966	4.3820	2.1500	1.1074	3.4085	2.5707	1.7927	1.7941

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

using model chemistry: B2PLYP=FULL/STO-3G

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	124.368	C1	N3	H6	117.786
O2	C1	N3	124.504	O2	C1	H5	125.927
N3	C1	H5	109.569	N3	C4	H7	108.252
N3	C4	H8	111.731	N3	C4	H9	111.731
C4	N3	H6	117.846	H7	C4	H8	108.412
H7	C4	H9	108.412	H8	C4	H9	108.201

	hartrees
Energy at 0K	-206.133201
Energy at 298.15K	-206.139002
HF Energy	-206.051572
Nuclear repulsion energy	117.964839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3746	4.06
2	A	3518	3518	0.25
3	A	3479	3479	4.37
4	A	3321	3321	9.79
5	A	3254	3254	30.54
6	A	1851	1851	91.51
7	A	1701	1701	2.28
8	A	1680	1680	8.81
9	A	1587	1587	47.56
10	A	1579	1579	1.46
11	A	1474	1474	2.05
12	A	1255	1255	80.33
13	A	1218	1218	2.57
14	A	1191	1191	7.72
15	A	1013	1013	16.75
16	A	948	948	1.62
17	A	770	770	23.60
18	A	526	526	100.43
19	A	292	292	24.84
20	A	239	239	14.24
21	A	105	105	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.896	0.451	0.006
O2	1.458	-0.676	-0.001
N3	-0.511	0.670	-0.024
C4	-1.473	-0.464	0.006
H5	1.436	1.442	0.022
H6	-0.884	1.639	0.061
H7	-2.490	-0.093	-0.215
H8	-1.193	-1.215	-0.759
H9	-1.490	-0.977	0.991

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2597	1.4243	2.5393	1.1282	2.1400	3.4360	2.7794	2.9501
O2	1.2597		2.3853	2.9384	2.1180	3.2931	3.9960	2.8089	3.1251
N3	1.4243	2.3853		1.4868	2.0951	1.0413	2.1288	2.1351	2.1679
C4	2.5393	2.9384	1.4868		3.4774	2.1840	1.1046	1.1083	1.1109
H5	1.1282	2.1180	2.0951	3.4774		2.3284	4.2214	3.8181	3.9182
H6	2.1400	3.2931	1.0413	2.1840	2.3284		2.3775	2.9853	2.8414
H7	3.4360	3.9960	2.1288	1.1046	4.2214	2.3775		1.7994	1.7985
H8	2.7794	2.8089	2.1351	1.1083	3.8181	2.9853	1.7994		1.7911
H9	2.9501	3.1251	2.1679	1.1109	3.9182	2.8414	1.7985	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.434	C1	N3	H6	119.631
O2	C1	N3	125.307	O2	C1	H5	124.899
N3	C1	H5	109.788	N3	C4	H7	109.588
N3	C4	H8	109.865	N3	C4	H9	112.328
C4	N3	H6	118.449	H7	C4	H8	108.810
H7	C4	H9	108.542	H8	C4	H9	107.627

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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