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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	-208.636449
Energy at 298.15K	-208.642307
HF Energy	-207.976017
Nuclear repulsion energy	118.644499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3503	28.99
2	A'	3157	3029	18.68
3	A'	3053	2929	58.36
4	A'	2979	2858	92.98
5	A'	1840	1765	451.57
6	A'	1541	1478	19.99
7	A'	1502	1441	16.11
8	A'	1472	1412	6.14
9	A'	1406	1349	8.82
10	A'	1315	1261	124.70
11	A'	1187	1139	25.45
12	A'	1020	979	42.68
13	A'	616	591	13.19
14	A'	344	330	7.85
15	A"	3120	2993	34.90
16	A"	1484	1423	4.36
17	A"	1156	1109	0.98
18	A"	1055	1013	0.15
19	A"	585	561	115.96
20	A"	194	186	1.19
21	A"	9	9	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.761	0.000
O2	1.409	-1.235	0.000
N3	0.000	0.576	0.000
C4	-1.340	1.132	0.000
H5	-0.643	-1.382	0.000
H6	0.802	1.199	0.000
H7	-2.066	0.302	0.000
H8	-1.528	1.750	0.898
H9	-1.528	1.750	-0.898

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2178	1.3676	2.4966	1.1191	2.0265	2.5827	3.2256	3.2256
O2	1.2178		2.2951	3.6282	2.0574	2.5092	3.8002	4.2828	4.2828
N3	1.3676	2.2951		1.4508	2.0614	1.0158	2.0844	2.1254	2.1254
C4	2.4966	3.6282	1.4508		2.6096	2.1432	1.1034	1.1057	1.1057
H5	1.1191	2.0574	2.0614	2.6096		2.9587	2.2051	3.3763	3.3763
H6	2.0265	2.5092	1.0158	2.1432	2.9587		3.0057	2.5569	2.5569
H7	2.5827	3.8002	2.0844	1.1034	2.2051	3.0057		1.7868	1.7868
H8	3.2256	4.2828	2.1254	1.1057	3.3763	2.5569	1.7868		1.7956
H9	3.2256	4.2828	2.1254	1.1057	3.3763	2.5569	1.7868	1.7956

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

using model chemistry: QCISD/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	124.687	C1	N3	H6	115.694
O2	C1	N3	125.077	O2	C1	H5	123.326
N3	C1	H5	111.597	N3	C4	H7	108.626
N3	C4	H8	111.776	N3	C4	H9	111.776
C4	N3	H6	119.619	H7	C4	H8	107.967
H7	C4	H9	107.967	H8	C4	H9	108.588

	hartrees
Energy at 0K	-208.638427
Energy at 298.15K	-208.644334
HF Energy	-207.977768
Nuclear repulsion energy	120.812081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3532	29.73
2	A	3195	3066	1.49
3	A	3127	3000	35.69
4	A	3059	2935	48.81
5	A	2995	2873	127.04
6	A	1824	1750	321.85
7	A	1576	1512	110.37
8	A	1502	1441	31.92
9	A	1502	1441	5.74
10	A	1444	1386	19.64
11	A	1431	1373	0.75
12	A	1239	1189	89.32
13	A	1165	1117	12.25
14	A	1161	1113	1.29
15	A	1037	995	0.51
16	A	985	945	21.70
17	A	769	738	0.97
18	A	510	489	30.68
19	A	306	293	12.85
20	A	205	196	78.68
21	A	45	44	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.437	0.004
O2	1.377	-0.675	-0.000
N3	-0.475	0.664	-0.023
C4	-1.423	-0.444	0.006
H5	1.464	1.381	0.023
H6	-0.808	1.616	0.064
H7	-2.432	-0.057	-0.210
H8	-1.148	-1.189	-0.761
H9	-1.431	-0.951	0.989

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2232	1.3624	2.4545	1.1161	2.0500	3.3437	2.7005	2.8603
O2	1.2232		2.2856	2.8093	2.0579	3.1667	3.8646	2.6866	2.9895
N3	1.3624	2.2856		1.4584	2.0676	1.0126	2.0938	2.1046	2.1321
C4	2.4545	2.8093	1.4584		3.4151	2.1512	1.1024	1.1032	1.1061
H5	1.1161	2.0579	2.0676	3.4151		2.2839	4.1590	3.7467	3.8403
H6	2.0500	3.1667	1.0126	2.1512	2.2839		2.3481	2.9437	2.7991
H7	3.3437	3.8646	2.0938	1.1024	4.1590	2.3481		1.7980	1.7999
H8	2.7005	2.6866	2.1046	1.1032	3.7467	2.9437	1.7980		1.7879
H9	2.8603	2.9895	2.1321	1.1061	3.8403	2.7991	1.7999	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.913	C1	N3	H6	118.599
O2	C1	N3	124.158	O2	C1	H5	123.153
N3	C1	H5	112.687	N3	C4	H7	108.907
N3	C4	H8	109.711	N3	C4	H9	111.744
C4	N3	H6	119.967	H7	C4	H8	109.222
H7	C4	H9	109.176	H8	C4	H9	108.047

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

using model chemistry: QCISD/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)