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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	-208.981103
Energy at 298.15K	-208.987120
HF Energy	-208.778163
Nuclear repulsion energy	118.965710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3440	26.51
2	A'	3175	3011	17.22
3	A'	3079	2920	51.83
4	A'	3000	2845	90.23
5	A'	1822	1728	414.94
6	A'	1576	1495	13.59
7	A'	1510	1433	18.50
8	A'	1509	1431	2.23
9	A'	1428	1354	13.07
10	A'	1325	1256	97.95
11	A'	1187	1126	35.92
12	A'	1029	976	42.19
13	A'	614	582	15.03
14	A'	347	329	8.11
15	A"	3140	2978	32.10
16	A"	1533	1454	5.41
17	A"	1175	1114	0.57
18	A"	1047	993	0.16
19	A"	617	585	137.98
20	A"	200	189	1.62
21	A"	86	81	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.762	0.000
O2	1.401	-1.242	0.000
N3	0.000	0.570	0.000
C4	-1.330	1.144	0.000
H5	-0.640	-1.378	0.000
H6	0.806	1.182	0.000
H7	-2.059	0.332	0.000
H8	-1.502	1.758	0.889
H9	-1.502	1.758	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2211	1.3612	2.4940	1.1061	2.0142	2.5809	3.2109	3.2109
O2	1.2211		2.2910	3.6267	2.0456	2.4959	3.8015	4.2684	4.2684
N3	1.3612	2.2910		1.4484	2.0513	1.0119	2.0731	2.1112	2.1112
C4	2.4940	3.6267	1.4484		2.6152	2.1366	1.0917	1.0940	1.0940
H5	1.1061	2.0456	2.0513	2.6152		2.9405	2.2224	3.3717	3.3717
H6	2.0142	2.4959	1.0119	2.1366	2.9405		2.9891	2.5402	2.5402
H7	2.5809	3.8015	2.0731	1.0917	2.2224	2.9891		1.7702	1.7702
H8	3.2109	4.2684	2.1112	1.0940	3.3717	2.5402	1.7702		1.7786
H9	3.2109	4.2684	2.1112	1.0940	3.3717	2.5402	1.7702	1.7786

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

using model chemistry: B2PLYP=FULL/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	125.132	C1	N3	H6	115.371
O2	C1	N3	124.957	O2	C1	H5	122.972
N3	C1	H5	112.072	N3	C4	H7	108.587
N3	C4	H8	111.519	N3	C4	H9	111.519
C4	N3	H6	119.496	H7	C4	H8	108.172
H7	C4	H9	108.172	H8	C4	H9	108.760

	hartrees
Energy at 0K	-208.982857
Energy at 298.15K	-208.988866
HF Energy	-208.779738
Nuclear repulsion energy	121.197188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3466	24.25
2	A	3213	3047	1.03
3	A	3147	2985	32.79
4	A	3086	2927	43.53
5	A	3014	2859	118.19
6	A	1810	1716	284.35
7	A	1590	1508	74.32
8	A	1551	1471	7.09
9	A	1538	1459	56.77
10	A	1479	1402	19.51
11	A	1447	1372	5.28
12	A	1244	1179	83.31
13	A	1181	1120	20.59
14	A	1180	1119	0.97
15	A	1028	975	0.75
16	A	980	930	16.43
17	A	775	735	0.44
18	A	536	508	48.15
19	A	304	288	13.44
20	A	253	240	87.26
21	A	64	61	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.439	0.004
O2	1.378	-0.672	-0.000
N3	-0.476	0.660	-0.021
C4	-1.420	-0.445	0.005
H5	1.451	1.373	0.019
H6	-0.811	1.608	0.060
H7	-2.418	-0.064	-0.211
H8	-1.142	-1.179	-0.752
H9	-1.426	-0.944	0.978

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2246	1.3571	2.4484	1.1038	2.0426	3.3264	2.6853	2.8464
O2	1.2246		2.2827	2.8072	2.0462	3.1613	3.8502	2.6782	2.9822
N3	1.3571	2.2827		1.4540	2.0552	1.0088	2.0814	2.0882	2.1156
C4	2.4484	2.8072	1.4540		3.3988	2.1424	1.0900	1.0906	1.0937
H5	1.1038	2.0462	2.0552	3.3988		2.2752	4.1339	3.7192	3.8171
H6	2.0426	3.1613	1.0088	2.1424	2.2752		2.3344	2.9218	2.7814
H7	3.3264	3.8502	2.0814	1.0900	4.1339	2.3344		1.7795	1.7814
H8	2.6853	2.6782	2.0882	1.0906	3.7192	2.9218	1.7795		1.7695
H9	2.8464	2.9822	2.1156	1.0937	3.8171	2.7814	1.7814	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.103	C1	N3	H6	118.648
O2	C1	N3	124.222	O2	C1	H5	122.915
N3	C1	H5	112.859	N3	C4	H7	108.956
N3	C4	H8	109.466	N3	C4	H9	111.493
C4	N3	H6	119.801	H7	C4	H8	109.375
H7	C4	H9	109.318	H8	C4	H9	108.207

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

using model chemistry: B2PLYP=FULL/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)