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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	-207.762828
Energy at 298.15K
HF Energy	-207.619296
Nuclear repulsion energy	117.894441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3561	20.83
2	A'	3146	3146	17.25
3	A'	3065	3065	42.81
4	A'	2969	2969	96.61
5	A'	1739	1739	280.70
6	A'	1610	1610	13.71
7	A'	1521	1521	8.31
8	A'	1485	1485	1.26
9	A'	1460	1460	18.25
10	A'	1307	1307	82.45
11	A'	1156	1156	62.22
12	A'	1013	1013	44.73
13	A'	606	606	14.46
14	A'	348	348	6.62
15	A"	3117	3117	35.52
16	A"	1575	1575	6.96
17	A"	1178	1178	1.11
18	A"	1085	1085	0.21
19	A"	687	687	177.26
20	A"	216	216	1.64
21	A"	126	126	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	-0.753	0.000
O2	1.432	-1.243	0.000
N3	0.000	0.587	0.000
C4	-1.366	1.124	0.000
H5	-0.631	-1.354	0.000
H6	0.786	1.229	0.000
H7	-2.063	0.282	0.000
H8	-1.559	1.730	0.890
H9	-1.559	1.730	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2404	1.3715	2.5047	1.1022	2.0426	2.5731	3.2229	3.2229
O2	1.2404		2.3240	3.6650	2.0664	2.5554	3.8135	4.3104	4.3104
N3	1.3715	2.3240		1.4674	2.0408	1.0152	2.0850	2.1280	2.1280
C4	2.5047	3.6650	1.4674		2.5845	2.1544	1.0927	1.0940	1.0940
H5	1.1022	2.0664	2.0408	2.5845		2.9464	2.1742	3.3415	3.3415
H6	2.0426	2.5554	1.0152	2.1544	2.9464		3.0020	2.5575	2.5575
H7	2.5731	3.8135	2.0850	1.0927	2.1742	3.0020		1.7727	1.7727
H8	3.2229	4.3104	2.1280	1.0940	3.3415	2.5575	1.7727		1.7796
H9	3.2229	4.3104	2.1280	1.0940	3.3415	2.5575	1.7727	1.7796

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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	123.804	C1	N3	H6	116.914
O2	C1	N3	125.615	O2	C1	H5	123.677
N3	C1	H5	110.708	N3	C4	H7	108.165
N3	C4	H8	111.533	N3	C4	H9	111.533
C4	N3	H6	119.283	H7	C4	H8	108.326
H7	C4	H9	108.326	H8	C4	H9	108.853

	hartrees
Energy at 0K	-207.765601
Energy at 298.15K
HF Energy	-207.621848
Nuclear repulsion energy	120.420610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3592	24.30
2	A	3178	3178	0.89
3	A	3130	3130	36.17
4	A	3074	3074	37.45
5	A	2999	2999	119.11
6	A	1711	1711	152.64
7	A	1604	1604	24.92
8	A	1596	1596	9.02
9	A	1534	1534	90.24
10	A	1483	1483	37.68
11	A	1439	1439	8.23
12	A	1205	1205	94.75
13	A	1189	1189	39.67
14	A	1181	1181	1.55
15	A	1063	1063	1.51
16	A	946	946	11.57
17	A	788	788	0.00
18	A	566	566	103.43
19	A	337	337	69.03
20	A	313	313	15.38
21	A	148	148	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.449	0.001
O2	1.386	-0.680	0.001
N3	-0.483	0.676	-0.013
C4	-1.420	-0.458	0.003
H5	1.439	1.389	0.012
H6	-0.835	1.623	0.049
H7	-2.422	-0.097	-0.230
H8	-1.118	-1.193	-0.746
H9	-1.436	-0.959	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2430	1.3670	2.4585	1.1013	2.0665	3.3401	2.6808	2.8685
O2	1.2430		2.3085	2.8145	2.0695	3.1994	3.8589	2.6627	2.9987
N3	1.3670	2.3085		1.4709	2.0498	1.0126	2.0986	2.1052	2.1350
C4	2.4585	2.8145	1.4709		3.4034	2.1623	1.0902	1.0918	1.0946
H5	1.1013	2.0695	2.0498	3.4034		2.2857	4.1438	3.7118	3.8349
H6	2.0665	3.1994	1.0126	2.1623	2.2857		2.3571	2.9398	2.8083
H7	3.3401	3.8589	2.0986	1.0902	4.1438	2.3571		1.7797	1.7801
H8	2.6808	2.6627	2.1052	1.0918	3.7118	2.9398	1.7797		1.7668
H9	2.8685	2.9987	2.1350	1.0946	3.8349	2.8083	1.7801	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.021	C1	N3	H6	119.815
O2	C1	N3	124.307	O2	C1	H5	123.852
N3	C1	H5	111.841	N3	C4	H7	109.150
N3	C4	H8	109.584	N3	C4	H9	111.819
C4	N3	H6	119.938	H7	C4	H8	109.300
H7	C4	H9	109.133	H8	C4	H9	107.816

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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