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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	-208.689924
Energy at 298.15K	-208.695873
HF Energy	-207.990928
Nuclear repulsion energy	118.596289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3640	32.42
2	A'	3145	3145	17.51
3	A'	3050	3050	55.36
4	A'	3012	3012	60.36
5	A'	1787	1787	559.02
6	A'	1536	1536	17.82
7	A'	1495	1495	7.10
8	A'	1467	1467	6.76
9	A'	1397	1397	10.19
10	A'	1314	1314	138.61
11	A'	1178	1178	26.93
12	A'	1017	1017	40.08
13	A'	612	612	12.92
14	A'	346	346	8.15
15	A"	3116	3116	25.20
16	A"	1481	1481	4.85
17	A"	1155	1155	1.03
18	A"	1042	1042	1.93
19	A"	586	586	116.15
20	A"	189	189	0.45
21	A"	58	58	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.758	0.000
O2	1.415	-1.231	0.000
N3	0.000	0.576	0.000
C4	-1.347	1.129	0.000
H5	-0.627	-1.392	0.000
H6	0.799	1.199	0.000
H7	-2.069	0.298	0.000
H8	-1.529	1.743	0.897
H9	-1.529	1.743	-0.897

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2232	1.3645	2.4955	1.1119	2.0229	2.5810	3.2179	3.2179
O2	1.2232		2.2951	3.6324	2.0476	2.5071	3.8040	4.2795	4.2795
N3	1.3645	2.2951		1.4558	2.0656	1.0129	2.0872	2.1222	2.1222
C4	2.4955	3.6324	1.4558		2.6217	2.1467	1.1006	1.1022	1.1022
H5	1.1119	2.0476	2.0656	2.6217		2.9574	2.2214	3.3833	3.3833
H6	2.0229	2.5071	1.0129	2.1467	2.9574		3.0056	2.5531	2.5531
H7	2.5810	3.8040	2.0872	1.1006	2.2214	3.0056		1.7843	1.7843
H8	3.2179	4.2795	2.1222	1.1022	3.3833	2.5531	1.7843		1.7937
H9	3.2179	4.2795	2.1222	1.1022	3.3833	2.5531	1.7843	1.7937

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

using model chemistry: CCSD=FULL/aug-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	124.432	C1	N3	H6	115.829
O2	C1	N3	124.884	O2	C1	H5	122.464
N3	C1	H5	112.651	N3	C4	H7	108.671
N3	C4	H8	111.375	N3	C4	H9	111.375
C4	N3	H6	119.738	H7	C4	H8	108.197
H7	C4	H9	108.197	H8	C4	H9	108.922

	hartrees
Energy at 0K	-208.692304
Energy at 298.15K	-208.698148
HF Energy	-207.992880
Nuclear repulsion energy	121.015522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3682	35.87
2	A	3164	3164	13.63
3	A	3134	3134	19.71
4	A	3060	3060	30.36
5	A	3028	3028	87.17
6	A	1774	1774	375.50
7	A	1558	1558	145.87
8	A	1506	1506	3.74
9	A	1478	1478	10.72
10	A	1453	1453	12.96
11	A	1417	1417	5.55
12	A	1247	1247	56.79
13	A	1172	1172	3.25
14	A	1158	1158	1.67
15	A	1032	1032	0.17
16	A	979	979	18.33
17	A	768	768	7.09
18	A	466	466	16.49
19	A	271	271	11.41
20	A	196	196	87.04
21	A	57	57	9.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.437	0.005
O2	1.381	-0.674	-0.000
N3	-0.476	0.662	-0.024
C4	-1.428	-0.444	0.006
H5	1.464	1.374	0.021
H6	-0.803	1.613	0.065
H7	-2.437	-0.046	-0.171
H8	-1.180	-1.169	-0.784
H9	-1.406	-0.968	0.975

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2246	1.3629	2.4599	1.1104	2.0438	3.3454	2.7195	2.8442
O2	1.2246		2.2881	2.8188	2.0504	3.1633	3.8737	2.7235	2.9674
N3	1.3629	2.2881		1.4603	2.0671	1.0095	2.0908	2.1037	2.1263
C4	2.4599	2.8188	1.4603		3.4167	2.1513	1.0992	1.0999	1.1024
H5	1.1104	2.0504	2.0671	3.4167		2.2799	4.1566	3.7556	3.8257
H6	2.0438	3.1633	1.0095	2.1513	2.2799		2.3412	2.9327	2.8029
H7	3.3454	3.8737	2.0908	1.0992	4.1566	2.3412		1.7938	1.7967
H8	2.7195	2.7235	2.1037	1.0999	3.7556	2.9327	1.7938		1.7851
H9	2.8442	2.9674	2.1263	1.1024	3.8257	2.8029	1.7967	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.190	C1	N3	H6	118.214
O2	C1	N3	124.243	O2	C1	H5	122.759
N3	C1	H5	112.994	N3	C4	H7	108.730
N3	C4	H8	109.707	N3	C4	H9	111.377
C4	N3	H6	120.056	H7	C4	H8	109.314
H7	C4	H9	109.390	H8	C4	H9	108.300

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

using model chemistry: CCSD=FULL/aug-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)