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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	-208.821701
Energy at 298.15K
HF Energy	-208.032918
Nuclear repulsion energy	119.078829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3633	3473
2	A'	3140	3002
3	A'	3047	2913
4	A'	2982	2851
5	A'	1786	1707
6	A'	1554	1486
7	A'	1501	1435
8	A'	1493	1427
9	A'	1418	1356
10	A'	1307	1249
11	A'	1178	1126
12	A'	1020	975
13	A'	613	586
14	A'	342	327
15	A"	3112	2975
16	A"	1491	1426
17	A"	1167	1116
18	A"	1026	980
19	A"	541	517
20	A"	180	172
21	A"	84i	80i

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.756	0.000
O2	1.409	-1.227	0.000
N3	0.000	0.575	0.000
C4	-1.343	1.125	0.000
H5	-0.625	-1.379	0.000
H6	0.794	1.198	0.000
H7	-2.056	0.298	0.000
H8	-1.525	1.732	0.890
H9	-1.525	1.732	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2176	1.3609	2.4891	1.1042	2.0189	2.5686	3.2037	3.2037
O2	1.2176		2.2876	3.6211	2.0396	2.5024	3.7860	4.2615	4.2615
N3	1.3609	2.2876		1.4518	2.0513	1.0098	2.0740	2.1113	2.1113
C4	2.4891	3.6211	1.4518		2.6057	2.1387	1.0913	1.0927	1.0927
H5	1.1042	2.0396	2.0513	2.6057		2.9422	2.2051	3.3590	3.3590
H6	2.0189	2.5024	1.0098	2.1387	2.9422		2.9884	2.5408	2.5408
H7	2.5686	3.7860	2.0740	1.0913	2.2051	2.9884		1.7690	1.7690
H8	3.2037	4.2615	2.1113	1.0927	3.3590	2.5408	1.7690		1.7810
H9	3.2037	4.2615	2.1113	1.0927	3.3590	2.5408	1.7690	1.7810

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

using model chemistry: CCSD(T)=FULL/TZVP

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	124.458	C1	N3	H6	115.979
O2	C1	N3	124.950	O2	C1	H5	122.835
N3	C1	H5	112.215	N3	C4	H7	108.448
N3	C4	H8	111.370	N3	C4	H9	111.370
C4	N3	H6	119.564	H7	C4	H8	108.188
H7	C4	H9	108.188	H8	C4	H9	109.169

	hartrees
Energy at 0K	-208.824191
Energy at 298.15K	-208.830242
HF Energy	-208.034478
Nuclear repulsion energy	121.501377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3652	3491
2	A	3167	3027
3	A	3130	2992
4	A	3050	2916
5	A	2994	2862
6	A	1776	1698
7	A	1553	1484
8	A	1517	1450
9	A	1498	1432
10	A	1478	1413
11	A	1444	1380
12	A	1238	1184
13	A	1182	1130
14	A	1164	1113
15	A	1014	969
16	A	971	928
17	A	778	744
18	A	492	471
19	A	291	278
20	A	263	251
21	A	96	92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.863	0.435	0.015
O2	-1.378	-0.669	-0.002
N3	0.478	0.663	-0.068
C4	1.421	-0.445	0.016
H5	-1.449	1.368	0.064
H6	0.800	1.590	0.163
H7	1.107	-1.229	-0.671
H8	2.410	-0.088	-0.272
H9	1.465	-0.868	1.024

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2185	1.3629	2.4477	1.1029	2.0299	2.6684	3.3267	2.8522
O2	1.2185		2.2858	2.8086	2.0394	3.1422	2.6340	3.8419	3.0292
N3	1.3629	2.2858		1.4570	2.0564	1.0078	2.0828	2.0825	2.1234
C4	2.4477	2.8086	1.4570		3.3949	2.1320	1.0891	1.0897	1.0940
H5	1.1029	2.0394	2.0564	3.3949		2.2619	3.7173	4.1380	3.7961
H6	2.0299	3.1422	1.0078	2.1320	2.2619		2.9553	2.3655	2.6876
H7	2.6684	2.6340	2.0828	1.0891	3.7173	2.9553		1.7769	1.7695
H8	3.3267	3.8419	2.0825	1.0897	4.1380	2.3655	1.7769		1.7837
H9	2.8522	3.0292	2.1234	1.0940	3.7961	2.6876	1.7695	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.423	C1	N3	H6	117.005
O2	C1	N3	124.529	O2	C1	H5	122.850
N3	C1	H5	112.589	N3	C4	H7	108.927
N3	C4	H8	108.861	N3	C4	H9	111.904
C4	N3	H6	118.627	H7	C4	H8	109.276
H7	C4	H9	108.302	H8	C4	H9	109.535

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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