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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	-207.179363
Energy at 298.15K	-207.185526
HF Energy	-206.795695
Nuclear repulsion energy	118.221530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3411	26.79
2	A'	3175	2967	21.06
3	A'	3101	2898	38.59
4	A'	3039	2840	80.15
5	A'	1807	1689	351.65
6	A'	1639	1532	11.34
7	A'	1558	1456	7.83
8	A'	1537	1436	3.32
9	A'	1503	1405	16.83
10	A'	1340	1253	125.27
11	A'	1188	1110	68.79
12	A'	1038	969	50.77
13	A'	625	584	15.80
14	A'	358	334	7.19
15	A"	3151	2944	37.79
16	A"	1602	1497	5.45
17	A"	1207	1128	2.65
18	A"	1124	1050	0.24
19	A"	688	643	204.10
20	A"	210	196	1.11
21	A"	110	103	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	-0.751	0.000
O2	1.431	-1.234	0.000
N3	0.000	0.584	0.000
C4	-1.368	1.118	0.000
H5	-0.614	-1.365	0.000
H6	0.779	1.227	0.000
H7	-2.066	0.278	0.000
H8	-1.560	1.723	0.889
H9	-1.560	1.723	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2319	1.3675	2.5029	1.0985	2.0357	2.5774	3.2191	3.2191
O2	1.2319		2.3130	3.6552	2.0484	2.5453	3.8093	4.2987	4.2987
N3	1.3675	2.3130		1.4684	2.0434	1.0101	2.0886	2.1267	2.1267
C4	2.5029	3.6552	1.4684		2.5950	2.1497	1.0922	1.0930	1.0930
H5	1.0985	2.0484	2.0434	2.5950		2.9424	2.1929	3.3505	3.3505
H6	2.0357	2.5453	1.0101	2.1497	2.9424		2.9992	2.5512	2.5512
H7	2.5774	3.8093	2.0886	1.0922	2.1929	2.9992		1.7712	1.7712
H8	3.2191	4.2987	2.1267	1.0930	3.3505	2.5512	1.7712		1.7787
H9	3.2191	4.2987	2.1267	1.0930	3.3505	2.5512	1.7712	1.7787

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

using model chemistry: CISD/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	123.867	C1	N3	H6	116.985
O2	C1	N3	125.613	O2	C1	H5	122.941
N3	C1	H5	111.446	N3	C4	H7	108.411
N3	C4	H8	111.415	N3	C4	H9	111.415
C4	N3	H6	119.147	H7	C4	H8	108.292
H7	C4	H9	108.292	H8	C4	H9	108.915

	hartrees
Energy at 0K	-207.181891
Energy at 298.15K	-207.188183
HF Energy	-206.798097
Nuclear repulsion energy	120.670314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3439	34.03
2	A	3217	3006	1.42
3	A	3158	2951	39.86
4	A	3108	2904	33.12
5	A	3058	2857	109.71
6	A	1783	1666	204.11
7	A	1636	1528	35.33
8	A	1622	1516	7.77
9	A	1579	1475	112.30
10	A	1523	1423	37.21
11	A	1491	1393	9.36
12	A	1243	1162	111.27
13	A	1220	1140	47.81
14	A	1210	1131	2.34
15	A	1104	1032	4.73
16	A	966	903	15.92
17	A	810	757	0.38
18	A	563	526	118.04
19	A	338	315	78.53
20	A	320	299	15.47
21	A	119	112	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.444	-0.001
O2	1.380	-0.680	0.002
N3	-0.477	0.675	-0.013
C4	-1.423	-0.453	0.003
H5	1.454	1.371	0.012
H6	-0.822	1.619	0.053
H7	-2.423	-0.082	-0.223
H8	-1.135	-1.186	-0.752
H9	-1.440	-0.957	0.973

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2351	1.3642	2.4592	1.0975	2.0584	3.3387	2.6885	2.8693
O2	1.2351		2.2991	2.8122	2.0518	3.1838	3.8560	2.6736	2.9956
N3	1.3642	2.2991		1.4719	2.0534	1.0073	2.0978	2.1078	2.1362
C4	2.4592	2.8122	1.4719		3.4066	2.1582	1.0900	1.0911	1.0939
H5	1.0975	2.0518	2.0534	3.4066		2.2901	4.1468	3.7182	3.8367
H6	2.0584	3.1838	1.0073	2.1582	2.2901		2.3520	2.9355	2.8050
H7	3.3387	3.8560	2.0978	1.0900	4.1468	2.3520		1.7774	1.7785
H8	2.6885	2.6736	2.1078	1.0911	3.7182	2.9355	1.7774		1.7669
H9	2.8693	2.9956	2.1362	1.0939	3.8367	2.8050	1.7785	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.200	C1	N3	H6	119.692
O2	C1	N3	124.310	O2	C1	H5	123.088
N3	C1	H5	112.601	N3	C4	H7	109.026
N3	C4	H8	109.758	N3	C4	H9	111.881
C4	N3	H6	119.872	H7	C4	H8	109.155
H7	C4	H9	109.053	H8	C4	H9	107.926

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

using model chemistry: CISD/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)