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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	-209.062329
Energy at 298.15K	-209.068342
HF Energy	-208.829819
Nuclear repulsion energy	119.185566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3639	19.37
2	A'	3154	3154	20.95
3	A'	3059	3059	57.98
4	A'	2969	2969	100.97
5	A'	1807	1807	451.04
6	A'	1565	1565	17.22
7	A'	1509	1509	7.19
8	A'	1497	1497	5.07
9	A'	1417	1417	8.67
10	A'	1317	1317	109.62
11	A'	1179	1179	35.42
12	A'	1023	1023	46.13
13	A'	614	614	14.18
14	A'	347	347	8.16
15	A"	3116	3116	36.54
16	A"	1521	1521	7.04
17	A"	1168	1168	0.58
18	A"	1042	1042	0.79
19	A"	626	626	135.86
20	A"	195	195	1.47
21	A"	79	79	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.760	0.000
O2	1.400	-1.237	0.000
N3	0.000	0.571	0.000
C4	-1.333	1.138	0.000
H5	-0.632	-1.380	0.000
H6	0.800	1.186	0.000
H7	-2.060	0.326	0.000
H8	-1.509	1.749	0.888
H9	-1.509	1.749	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2138	1.3608	2.4932	1.1060	2.0126	2.5831	3.2086	3.2086
O2	1.2138		2.2866	3.6207	2.0369	2.4957	3.7966	4.2619	4.2619
N3	1.3608	2.2866		1.4484	2.0507	1.0086	2.0742	2.1099	2.1099
C4	2.4932	3.6207	1.4484		2.6138	2.1331	1.0897	1.0920	1.0920
H5	1.1060	2.0369	2.0507	2.6138		2.9378	2.2249	3.3685	3.3685
H6	2.0126	2.4957	1.0086	2.1331	2.9378		2.9858	2.5366	2.5366
H7	2.5831	3.7966	2.0742	1.0897	2.2249	2.9858		1.7653	1.7653
H8	3.2086	4.2619	2.1099	1.0920	3.3685	2.5366	1.7653		1.7760
H9	3.2086	4.2619	2.1099	1.0920	3.3685	2.5366	1.7653	1.7760

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

using model chemistry: B2PLYP=FULL/6-311G*

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	125.095	C1	N3	H6	115.494
O2	C1	N3	125.190	O2	C1	H5	122.750
N3	C1	H5	112.060	N3	C4	H7	108.794
N3	C4	H8	111.535	N3	C4	H9	111.535
C4	N3	H6	119.411	H7	C4	H8	108.022
H7	C4	H9	108.022	H8	C4	H9	108.809

	hartrees
Energy at 0K	-209.064231
Energy at 298.15K	-209.070273
HF Energy	-208.831544
Nuclear repulsion energy	121.391222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3670	18.67
2	A	3190	3190	2.03
3	A	3123	3123	37.84
4	A	3065	3065	47.95
5	A	2980	2980	135.37
6	A	1793	1793	307.15
7	A	1588	1588	96.33
8	A	1538	1538	8.29
9	A	1526	1526	40.64
10	A	1470	1470	22.30
11	A	1434	1434	5.67
12	A	1233	1233	85.13
13	A	1178	1178	19.70
14	A	1172	1172	1.05
15	A	1022	1022	0.13
16	A	971	971	18.65
17	A	776	776	0.59
18	A	538	538	49.57
19	A	303	303	13.00
20	A	259	259	85.88
21	A	73	73	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.435	0.004
O2	1.377	-0.671	-0.000
N3	-0.474	0.660	-0.021
C4	-1.422	-0.443	0.005
H5	1.456	1.365	0.018
H6	-0.804	1.606	0.059
H7	-2.417	-0.060	-0.211
H8	-1.149	-1.178	-0.750
H9	-1.431	-0.941	0.977

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2190	1.3561	2.4484	1.1028	2.0383	3.3250	2.6875	2.8464
O2	1.2190		2.2790	2.8081	2.0376	3.1531	3.8489	2.6833	2.9849
N3	1.3561	2.2790		1.4545	2.0546	1.0054	2.0813	2.0895	2.1148
C4	2.4484	2.8081	1.4545		3.3986	2.1404	1.0884	1.0886	1.0918
H5	1.1028	2.0376	2.0546	3.3986		2.2729	4.1332	3.7210	3.8167
H6	2.0383	3.1531	1.0054	2.1404	2.2729		2.3344	2.9198	2.7782
H7	3.3250	3.8489	2.0813	1.0884	4.1332	2.3344		1.7749	1.7780
H8	2.6875	2.6833	2.0895	1.0886	3.7210	2.9198	1.7749		1.7651
H9	2.8464	2.9849	2.1148	1.0918	3.8167	2.7782	1.7780	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.139	C1	N3	H6	118.589
O2	C1	N3	124.423	O2	C1	H5	122.626
N3	C1	H5	112.948	N3	C4	H7	109.024
N3	C4	H8	109.658	N3	C4	H9	111.516
C4	N3	H6	119.830	H7	C4	H8	109.232
H7	C4	H9	109.280	H8	C4	H9	108.099

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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