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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	-208.655100
Energy at 298.15K
HF Energy	-207.975333
Nuclear repulsion energy	118.422666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3626	3549
2	A'	3143	3076
3	A'	3038	2973
4	A'	2953	2890
5	A'	1824	1786
6	A'	1528	1496
7	A'	1487	1455
8	A'	1459	1428
9	A'	1392	1363
10	A'	1301	1274
11	A'	1175	1150
12	A'	1011	989
13	A'	609	596
14	A'	340	332
15	A"	3106	3040
16	A"	1475	1443
17	A"	1147	1122
18	A"	1039	1017
19	A"	578	566
20	A"	197	192
21	A"	39i	39i

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.761	0.000
O2	1.412	-1.238	0.000
N3	0.000	0.579	0.000
C4	-1.343	1.133	0.000
H5	-0.646	-1.381	0.000
H6	0.803	1.204	0.000
H7	-2.067	0.299	0.000
H8	-1.532	1.751	0.899
H9	-1.532	1.751	-0.899

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2207	1.3707	2.5000	1.1212	2.0312	2.5830	3.2301	3.2301
O2	1.2207		2.3012	3.6350	2.0634	2.5165	3.8036	4.2908	4.2908
N3	1.3707	2.3012		1.4527	2.0631	1.0177	2.0858	2.1282	2.1282
C4	2.5000	3.6350	1.4527		2.6084	2.1471	1.1048	1.1069	1.1069
H5	1.1212	2.0634	2.0631	2.6084		2.9629	2.1997	3.3760	3.3760
H6	2.0312	2.5165	1.0177	2.1471	2.9629		3.0094	2.5615	2.5615
H7	2.5830	3.8036	2.0858	1.1048	2.1997	3.0094		1.7894	1.7894
H8	3.2301	4.2908	2.1282	1.1069	3.3760	2.5615	1.7894		1.7978
H9	3.2301	4.2908	2.1282	1.1069	3.3760	2.5615	1.7894	1.7978

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

using model chemistry: CCSD(T)/cc-pVDZ

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	124.588	C1	N3	H6	115.734
O2	C1	N3	125.138	O2	C1	H5	123.489
N3	C1	H5	111.372	N3	C4	H7	108.517
N3	C4	H8	111.783	N3	C4	H9	111.783
C4	N3	H6	119.679	H7	C4	H8	108.009
H7	C4	H9	108.009	H8	C4	H9	108.601

	hartrees
Energy at 0K	-208.657122
Energy at 298.15K	-208.662970
HF Energy	-207.977080
Nuclear repulsion energy	120.614135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3656	3578
2	A	3180	3113
3	A	3114	3048
4	A	3044	2980
5	A	2972	2909
6	A	1808	1770
7	A	1560	1527
8	A	1493	1461
9	A	1491	1459
10	A	1430	1400
11	A	1417	1387
12	A	1225	1199
13	A	1153	1128
14	A	1151	1126
15	A	1018	997
16	A	976	956
17	A	762	746
18	A	507	496
19	A	302	296
20	A	195	191
21	A	33	32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	0.432	0.000
O2	-1.411	-0.664	-0.000
N3	0.483	0.651	-0.001
C4	1.449	-0.440	0.000
H5	-1.438	1.396	0.001
H6	0.810	1.611	0.002
H7	0.873	-1.380	-0.003
H8	2.094	-0.408	-0.898
H9	2.089	-0.411	0.903

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2228	1.3706	2.4775	1.1189	2.0524	2.5140	3.2089	3.2060
O2	1.2228		2.3064	2.8693	2.0600	3.1800	2.3941	3.6276	3.6236
N3	1.3706	2.3064		1.4570	2.0611	1.0146	2.0675	2.1262	2.1265
C4	2.4775	2.8693	1.4570		3.4218	2.1487	1.1019	1.1065	1.1065
H5	1.1189	2.0600	2.0611	3.4218		2.2588	3.6120	4.0671	4.0643
H6	2.0524	3.1800	1.0146	2.1487	2.2588		2.9916	2.5570	2.5567
H7	2.5140	2.3941	2.0675	1.1019	3.6120	2.9916		1.7988	1.7986
H8	3.2089	3.6276	2.1262	1.1065	4.0671	2.5570	1.7988		1.8011
H9	3.2060	3.6236	2.1265	1.1065	4.0643	2.5567	1.7986	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	122.335	C1	N3	H6	117.966
O2	C1	N3	125.480	O2	C1	H5	123.153
N3	C1	H5	111.367	N3	C4	H7	106.975
N3	C4	H8	111.348	N3	C4	H9	111.364
C4	N3	H6	119.698	H7	C4	H8	109.079
H7	C4	H9	109.060	H8	C4	H9	108.953

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

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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