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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	-209.000102
Energy at 298.15K
HF Energy	-208.787609
Nuclear repulsion energy	119.049911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3660	28.39
2	A'	3178	3178	17.03
3	A'	3077	3077	52.57
4	A'	2994	2994	88.69
5	A'	1822	1822	412.19
6	A'	1567	1567	13.46
7	A'	1505	1505	13.56
8	A'	1499	1499	8.23
9	A'	1423	1423	14.48
10	A'	1317	1317	96.74
11	A'	1184	1184	34.04
12	A'	1026	1026	41.32
13	A'	614	614	14.72
14	A'	346	346	8.11
15	A"	3143	3143	31.84
16	A"	1521	1521	4.97
17	A"	1170	1170	0.58
18	A"	1049	1049	0.18
19	A"	617	617	132.86
20	A"	201	201	1.38
21	A"	91	91	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.761	0.000
O2	1.402	-1.239	0.000
N3	0.000	0.571	0.000
C4	-1.331	1.140	0.000
H5	-0.639	-1.376	0.000
H6	0.804	1.182	0.000
H7	-2.057	0.328	0.000
H8	-1.507	1.752	0.887
H9	-1.507	1.752	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2210	1.3608	2.4911	1.1050	2.0120	2.5771	3.2078	3.2078
O2	1.2210		2.2900	3.6240	2.0457	2.4939	3.7976	4.2659	4.2659
N3	1.3608	2.2900		1.4476	2.0492	1.0093	2.0714	2.1100	2.1100
C4	2.4911	3.6240	1.4476		2.6096	2.1352	1.0898	1.0921	1.0921
H5	1.1050	2.0457	2.0492	2.6096		2.9364	2.2165	3.3652	3.3652
H6	2.0120	2.4939	1.0093	2.1352	2.9364		2.9856	2.5400	2.5400
H7	2.5771	3.7976	2.0714	1.0898	2.2165	2.9856		1.7662	1.7662
H8	3.2078	4.2659	2.1100	1.0921	3.3652	2.5400	1.7662		1.7748
H9	3.2078	4.2659	2.1100	1.0921	3.3652	2.5400	1.7662	1.7748

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

using model chemistry: B2PLYP=FULLultrafine/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	124.981	C1	N3	H6	115.387
O2	C1	N3	124.912	O2	C1	H5	123.089
N3	C1	H5	111.999	N3	C4	H7	108.626
N3	C4	H8	111.606	N3	C4	H9	111.606
C4	N3	H6	119.631	H7	C4	H8	108.090
H7	C4	H9	108.090	H8	C4	H9	108.701

	hartrees
Energy at 0K	-209.001934
Energy at 298.15K
HF Energy	-208.789244
Nuclear repulsion energy	121.298222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3688	26.49
2	A	3213	3213	1.07
3	A	3150	3150	32.54
4	A	3085	3085	44.55
5	A	3011	3011	115.51
6	A	1808	1808	283.98
7	A	1583	1583	75.14
8	A	1540	1540	6.53
9	A	1529	1529	54.55
10	A	1469	1469	18.63
11	A	1444	1444	4.88
12	A	1238	1238	83.56
13	A	1176	1176	18.17
14	A	1175	1175	1.02
15	A	1030	1030	0.72
16	A	979	979	16.71
17	A	775	775	0.47
18	A	534	534	45.83
19	A	305	305	13.73
20	A	258	258	82.99
21	A	69	69	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.439	0.004
O2	1.376	-0.672	-0.000
N3	-0.476	0.661	-0.021
C4	-1.418	-0.445	0.005
H5	1.449	1.373	0.019
H6	-0.810	1.606	0.059
H7	-2.415	-0.067	-0.213
H8	-1.139	-1.179	-0.749
H9	-1.427	-0.943	0.977

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2245	1.3567	2.4464	1.1024	2.0401	3.3233	2.6817	2.8454
O2	1.2245		2.2816	2.8034	2.0463	3.1581	3.8446	2.6721	2.9801
N3	1.3567	2.2816		1.4534	2.0528	1.0063	2.0799	2.0867	2.1145
C4	2.4464	2.8034	1.4534		3.3953	2.1408	1.0880	1.0888	1.0918
H5	1.1024	2.0463	2.0528	3.3953		2.2716	4.1299	3.7144	3.8144
H6	2.0401	3.1581	1.0063	2.1408	2.2716		2.3343	2.9189	2.7790
H7	3.3233	3.8446	2.0799	1.0880	4.1299	2.3343		1.7759	1.7775
H8	2.6817	2.6721	2.0867	1.0888	3.7144	2.9189	1.7759		1.7656
H9	2.8454	2.9801	2.1145	1.0918	3.8144	2.7790	1.7775	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.017	C1	N3	H6	118.649
O2	C1	N3	124.163	O2	C1	H5	123.057
N3	C1	H5	112.777	N3	C4	H7	109.001
N3	C4	H8	109.496	N3	C4	H9	111.572
C4	N3	H6	119.895	H7	C4	H8	109.346
H7	C4	H9	109.265	H8	C4	H9	108.131

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

using model chemistry: B2PLYP=FULLultrafine/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)