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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	3	no	C1 cis	¹A^'

	hartrees
Energy at 0K	-208.889305
Energy at 298.15K	-208.895293
HF Energy	-208.043132
Nuclear repulsion energy	119.114395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3617	3508
2	A'	3123	3029
3	A'	3034	2943
4	A'	2972	2882
5	A'	1771	1718
6	A'	1542	1496
7	A'	1483	1438
8	A'	1472	1428
9	A'	1392	1350
10	A'	1305	1265
11	A'	1168	1133
12	A'	1012	981
13	A'	608	590
14	A'	342	332
15	A"	3098	3005
16	A"	1499	1454
17	A"	1157	1122
18	A"	1037	1006
19	A"	580	563
20	A"	197	191
21	A"	80	77

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.753	0.000
O2	1.412	-1.224	0.000
N3	0.000	0.576	0.000
C4	-1.346	1.120	0.000
H5	-0.622	-1.379	0.000
H6	0.793	1.199	0.000
H7	-2.054	0.289	0.000
H8	-1.530	1.726	0.890
H9	-1.530	1.726	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2190	1.3595	2.4846	1.1039	2.0164	2.5628	3.1999	3.1999
O2	1.2190		2.2876	3.6189	2.0393	2.5009	3.7816	4.2600	4.2600
N3	1.3595	2.2876		1.4514	2.0512	1.0088	2.0739	2.1106	2.1106
C4	2.4846	3.6189	1.4514		2.6011	2.1406	1.0913	1.0923	1.0923
H5	1.1039	2.0393	2.0512	2.6011		2.9407	2.1985	3.3550	3.3550
H6	2.0164	2.5009	1.0088	2.1406	2.9407		2.9892	2.5430	2.5430
H7	2.5628	3.7816	2.0739	1.0913	2.1985	2.9892		1.7693	1.7693
H8	3.1999	4.2600	2.1106	1.0923	3.3550	2.5430	1.7693		1.7791
H9	3.1999	4.2600	2.1106	1.0923	3.3550	2.5430	1.7693	1.7791

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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	124.203	C1	N3	H6	115.939
O2	C1	N3	124.952	O2	C1	H5	122.712
N3	C1	H5	112.335	N3	C4	H7	108.466
N3	C4	H8	111.363	N3	C4	H9	111.363
C4	N3	H6	119.858	H7	C4	H8	108.245
H7	C4	H9	108.245	H8	C4	H9	109.056

	hartrees
Energy at 0K	-208.855976
Energy at 298.15K
HF Energy	-208.044979
Nuclear repulsion energy	121.565186

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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