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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	-208.714959
Energy at 298.15K	-208.720942
HF Energy	-208.006096
Nuclear repulsion energy	119.181472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3474	29.65
2	A'	3191	3022	15.91
3	A'	3082	2919	51.48
4	A'	3003	2845	91.62
5	A'	1824	1727	441.30
6	A'	1574	1491	17.77
7	A'	1517	1437	12.28
8	A'	1506	1427	4.07
9	A'	1423	1348	9.66
10	A'	1332	1262	110.64
11	A'	1195	1131	29.83
12	A'	1034	980	48.29
13	A'	618	586	13.55
14	A'	349	331	7.52
15	A"	3158	2991	27.93
16	A"	1528	1447	7.75
17	A"	1174	1112	0.60
18	A"	1047	992	1.56
19	A"	614	581	140.63
20	A"	192	182	2.22
21	A"	61	58	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.757	0.000
O2	1.401	-1.236	0.000
N3	0.000	0.573	0.000
C4	-1.333	1.135	0.000
H5	-0.633	-1.378	0.000
H6	0.801	1.186	0.000
H7	-2.055	0.318	0.000
H8	-1.510	1.744	0.889
H9	-1.510	1.744	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2166	1.3602	2.4884	1.1062	2.0115	2.5736	3.2038	3.2038
O2	1.2166		2.2885	3.6193	2.0390	2.4959	3.7898	4.2604	4.2604
N3	1.3602	2.2885		1.4467	2.0511	1.0086	2.0710	2.1079	2.1079
C4	2.4884	3.6193	1.4467		2.6086	2.1345	1.0903	1.0924	1.0924
H5	1.1062	2.0390	2.0511	2.6086		2.9379	2.2135	3.3628	3.3628
H6	2.0115	2.4959	1.0086	2.1345	2.9379		2.9851	2.5383	2.5383
H7	2.5736	3.7898	2.0710	1.0903	2.2135	2.9851		1.7668	1.7668
H8	3.2038	4.2604	2.1079	1.0924	3.3628	2.5383	1.7668		1.7785
H9	3.2038	4.2604	2.1079	1.0924	3.3628	2.5383	1.7668	1.7785

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

using model chemistry: MP2=FULL/6-311G*

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	124.855	C1	N3	H6	115.442
O2	C1	N3	125.185	O2	C1	H5	122.693
N3	C1	H5	112.122	N3	C4	H7	108.623
N3	C4	H8	111.472	N3	C4	H9	111.472
C4	N3	H6	119.703	H7	C4	H8	108.088
H7	C4	H9	108.088	H8	C4	H9	108.981

	hartrees
Energy at 0K	-208.717005
Energy at 298.15K	-208.722974
HF Energy	-208.007699
Nuclear repulsion energy	121.426285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3506	31.29
2	A	3221	3050	1.11
3	A	3165	2998	29.06
4	A	3089	2926	42.24
5	A	3011	2852	123.30
6	A	1811	1716	308.49
7	A	1597	1513	100.23
8	A	1544	1463	9.03
9	A	1536	1454	39.97
10	A	1479	1401	22.34
11	A	1439	1363	3.92
12	A	1251	1185	77.31
13	A	1181	1119	18.74
14	A	1178	1116	1.09
15	A	1026	972	0.00
16	A	990	937	22.68
17	A	779	738	0.59
18	A	528	500	48.31
19	A	306	290	12.54
20	A	243	230	95.00
21	A	41	39	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.438	0.004
O2	1.372	-0.671	-0.000
N3	-0.477	0.662	-0.022
C4	-1.413	-0.446	0.005
H5	1.454	1.368	0.019
H6	-0.812	1.606	0.063
H7	-2.413	-0.070	-0.206
H8	-1.135	-1.176	-0.755
H9	-1.410	-0.947	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2207	1.3560	2.4390	1.1038	2.0404	3.3185	2.6761	2.8316
O2	1.2207		2.2790	2.7935	2.0407	3.1551	3.8372	2.6661	2.9612
N3	1.3560	2.2790		1.4511	2.0563	1.0054	2.0774	2.0854	2.1113
C4	2.4390	2.7935	1.4511		3.3929	2.1399	1.0890	1.0895	1.0925
H5	1.1038	2.0407	2.0563	3.3929		2.2782	4.1312	3.7114	3.8055
H6	2.0404	3.1551	1.0054	2.1399	2.2782		2.3333	2.9181	2.7773
H7	3.3185	3.8372	2.0774	1.0890	4.1312	2.3333		1.7771	1.7810
H8	2.6761	2.6661	2.0854	1.0895	3.7114	2.9181	1.7771		1.7675
H9	2.8316	2.9612	2.1113	1.0925	3.8055	2.7773	1.7810	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.616	C1	N3	H6	118.803
O2	C1	N3	124.280	O2	C1	H5	122.693
N3	C1	H5	113.023	N3	C4	H7	108.906
N3	C4	H8	109.511	N3	C4	H9	111.428
C4	N3	H6	120.087	H7	C4	H8	109.319
H7	C4	H9	109.454	H8	C4	H9	108.198

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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