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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	-208.784053
Energy at 298.15K
HF Energy	-208.034393
Nuclear repulsion energy	119.760165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3459	34.48
2	A'	3185	2974	18.98
3	A'	3092	2887	51.69
4	A'	3040	2838	70.39
5	A'	1863	1740	579.55
6	A'	1580	1475	20.03
7	A'	1539	1437	13.63
8	A'	1518	1417	7.24
9	A'	1450	1354	12.18
10	A'	1335	1246	149.92
11	A'	1204	1124	35.58
12	A'	1042	973	46.78
13	A'	631	590	13.98
14	A'	352	329	8.55
15	A"	3157	2948	27.73
16	A"	1510	1409	4.85
17	A"	1186	1107	1.50
18	A"	1063	993	0.72
19	A"	551	514	132.68
20	A"	184	171	1.33
21	A"	63i	59i	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.751	0.000
O2	1.403	-1.215	0.000
N3	0.000	0.571	0.000
C4	-1.340	1.114	0.000
H5	-0.613	-1.380	0.000
H6	0.787	1.196	0.000
H7	-2.050	0.290	0.000
H8	-1.525	1.719	0.887
H9	-1.525	1.719	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2058	1.3537	2.4775	1.1002	2.0097	2.5612	3.1911	3.1911
O2	1.2058		2.2710	3.5987	2.0231	2.4881	3.7667	4.2387	4.2387
N3	1.3537	2.2710		1.4461	2.0447	1.0049	2.0691	2.1048	2.1048
C4	2.4775	3.5987	1.4461		2.5978	2.1286	1.0879	1.0894	1.0894
H5	1.1002	2.0231	2.0447	2.5978		2.9315	2.2026	3.3495	3.3495
H6	2.0097	2.4881	1.0049	2.1286	2.9315		2.9781	2.5308	2.5308
H7	2.5612	3.7667	2.0691	1.0879	2.2026	2.9781		1.7621	1.7621
H8	3.1911	4.2387	2.1048	1.0894	3.3495	2.5308	1.7621		1.7744
H9	3.1911	4.2387	2.1048	1.0894	3.3495	2.5308	1.7621	1.7744

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

using model chemistry: MP3=FULL/TZVP

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	124.439	C1	N3	H6	116.088
O2	C1	N3	124.964	O2	C1	H5	122.581
N3	C1	H5	112.455	N3	C4	H7	108.656
N3	C4	H8	111.447	N3	C4	H9	111.447
C4	N3	H6	119.473	H7	C4	H8	108.055
H7	C4	H9	108.055	H8	C4	H9	109.061

	hartrees
Energy at 0K	-208.786575
Energy at 298.15K	-208.792659
HF Energy	-208.036012
Nuclear repulsion energy	122.166866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3483	37.47
2	A	3209	2997	10.73
3	A	3174	2964	22.34
4	A	3096	2890	32.72
5	A	3054	2852	96.18
6	A	1856	1733	379.33
7	A	1583	1478	135.33
8	A	1540	1438	14.52
9	A	1518	1417	25.67
10	A	1501	1401	11.23
11	A	1480	1382	3.21
12	A	1267	1183	72.87
13	A	1204	1124	6.77
14	A	1184	1106	4.16
15	A	1051	981	0.48
16	A	996	930	18.91
17	A	797	744	10.46
18	A	490	457	53.81
19	A	294	274	22.31
20	A	258	241	88.32
21	A	101	94	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.429	0.013
O2	1.369	-0.666	-0.002
N3	-0.472	0.659	-0.061
C4	-1.417	-0.439	0.015
H5	1.451	1.355	0.058
H6	-0.791	1.586	0.149
H7	-2.404	-0.075	-0.258
H8	-1.119	-1.215	-0.684
H9	-1.456	-0.875	1.014

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2067	1.3554	2.4385	1.0988	2.0222	3.3151	2.6668	2.8413
O2	1.2067		2.2693	2.7958	2.0232	3.1242	3.8277	2.6382	3.0093
N3	1.3554	2.2693		1.4509	2.0487	1.0025	2.0759	2.0785	2.1159
C4	2.4385	2.7958	1.4509		3.3835	2.1240	1.0865	1.0861	1.0906
H5	1.0988	2.0232	2.0487	3.3835		2.2560	4.1238	3.7099	3.7864
H6	2.0222	3.1242	1.0025	2.1240	2.2560		2.3507	2.9409	2.6922
H7	3.3151	3.8277	2.0759	1.0865	4.1238	2.3507		1.7697	1.7768
H8	2.6668	2.6382	2.0785	1.0861	3.7099	2.9409	1.7697		1.7637
H9	2.8413	3.0093	2.1159	1.0906	3.7864	2.6922	1.7768	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.631	C1	N3	H6	117.313
O2	C1	N3	124.577	O2	C1	H5	122.633
N3	C1	H5	112.767	N3	C4	H7	108.949
N3	C4	H8	109.183	N3	C4	H9	111.940
C4	N3	H6	118.790	H7	C4	H8	109.086
H7	C4	H9	109.400	H8	C4	H9	108.241

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

using model chemistry: MP3=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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