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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	-208.246956
Energy at 298.15K	-208.253116
HF Energy	-207.861567
Nuclear repulsion energy	118.077489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3480	29.76
2	A'	3185	2987	24.96
3	A'	3103	2910	63.49
4	A'	3094	2902	45.84
5	A'	1783	1672	443.16
6	A'	1616	1515	13.67
7	A'	1558	1462	7.92
8	A'	1547	1450	3.27
9	A'	1475	1383	18.50
10	A'	1375	1290	145.48
11	A'	1209	1134	43.66
12	A'	1052	987	46.83
13	A'	620	582	17.66
14	A'	358	336	9.35
15	A"	3163	2966	37.01
16	A"	1575	1477	6.75
17	A"	1209	1134	3.71
18	A"	1078	1011	0.00
19	A"	702	658	227.91
20	A"	209	196	0.17
21	A"	106	99	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	-0.761	0.000
O2	1.422	-1.246	0.000
N3	0.000	0.576	0.000
C4	-1.349	1.144	0.000
H5	-0.619	-1.394	0.000
H6	0.792	1.198	0.000
H7	-2.076	0.326	0.000
H8	-1.523	1.755	0.891
H9	-1.523	1.755	-0.891

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2435	1.3651	2.5041	1.0979	2.0256	2.5920	3.2191	3.2191
O2	1.2435		2.3115	3.6592	2.0467	2.5246	3.8350	4.2981	4.2981
N3	1.3651	2.3115		1.4634	2.0651	1.0076	2.0906	2.1219	2.1219
C4	2.5041	3.6592	1.4634		2.6405	2.1418	1.0938	1.0945	1.0945
H5	1.0979	2.0467	2.0651	2.6405		2.9519	2.2541	3.3952	3.3952
H6	2.0256	2.5246	1.0076	2.1418	2.9519		2.9977	2.5421	2.5421
H7	2.5920	3.8350	2.0906	1.0938	2.2541	2.9977		1.7723	1.7723
H8	3.2191	4.2981	2.1219	1.0945	3.3952	2.5421	1.7723		1.7818
H9	3.2191	4.2981	2.1219	1.0945	3.3952	2.5421	1.7723	1.7818

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

using model chemistry: CISD/6-31G

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	124.549	C1	N3	H6	116.429
O2	C1	N3	124.720	O2	C1	H5	121.764
N3	C1	H5	113.516	N3	C4	H7	108.824
N3	C4	H8	111.290	N3	C4	H9	111.290
C4	N3	H6	119.022	H7	C4	H8	108.179
H7	C4	H9	108.179	H8	C4	H9	108.978

	hartrees
Energy at 0K	-208.248886
Energy at 298.15K	-208.254965
HF Energy	-207.863586
Nuclear repulsion energy	120.509648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3517	39.34
2	A	3209	3010	15.28
3	A	3181	2983	28.73
4	A	3112	2918	5.17
5	A	3106	2912	115.16
6	A	1762	1652	259.01
7	A	1625	1524	145.82
8	A	1600	1501	27.60
9	A	1572	1474	16.08
10	A	1541	1445	22.36
11	A	1468	1376	23.30
12	A	1295	1214	77.26
13	A	1234	1157	0.26
14	A	1217	1141	4.99
15	A	1063	997	3.60
16	A	988	927	14.52
17	A	793	744	6.98
18	A	531	498	120.96
19	A	352	330	85.20
20	A	288	270	13.63
21	A	28	26	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.450	0.001
O2	1.394	-0.678	0.001
N3	-0.479	0.664	-0.003
C4	-1.434	-0.450	0.001
H5	1.465	1.369	-0.002
H6	-0.823	1.607	0.025
H7	-2.422	-0.067	-0.263
H8	-1.128	-1.198	-0.734
H9	-1.485	-0.932	0.982

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2454	1.3623	2.4702	1.0970	2.0478	3.3387	2.6893	2.8982
O2	1.2454		2.3046	2.8378	2.0480	3.1842	3.8738	2.6785	3.0523
N3	1.3623	2.3046		1.4674	2.0682	1.0042	2.0918	2.1028	2.1282
C4	2.4702	2.8378	1.4674		3.4227	2.1461	1.0917	1.0921	1.0947
H5	1.0970	2.0480	2.0682	3.4227		2.3008	4.1519	3.7216	3.8683
H6	2.0478	3.1842	1.0042	2.1461	2.3008		2.3325	2.9217	2.7930
H7	3.3387	3.8738	2.0918	1.0917	4.1519	2.3325		1.7814	1.7829
H8	2.6893	2.6785	2.1028	1.0921	3.7216	2.9217	1.7814		1.7730
H9	2.8982	3.0523	2.1282	1.0947	3.8683	2.7930	1.7829	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.561	C1	N3	H6	119.065
O2	C1	N3	124.143	O2	C1	H5	121.807
N3	C1	H5	114.050	N3	C4	H7	108.761
N3	C4	H8	109.617	N3	C4	H9	111.506
C4	N3	H6	119.338	H7	C4	H8	109.323
H7	C4	H9	109.266	H8	C4	H9	108.342

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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