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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	-208.767301
Energy at 298.15K
HF Energy	-208.033178
Nuclear repulsion energy	119.316312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3479	37.83
2	A'	3192	3041	15.08
3	A'	3086	2940	50.97
4	A'	3015	2873	81.39
5	A'	1792	1708	481.62
6	A'	1566	1492	13.64
7	A'	1505	1434	14.90
8	A'	1500	1429	3.19
9	A'	1428	1360	15.66
10	A'	1319	1256	116.80
11	A'	1190	1134	35.47
12	A'	1031	982	43.63
13	A'	618	589	12.13
14	A'	346	330	7.56
15	A"	3163	3014	23.34
16	A"	1503	1431	5.30
17	A"	1177	1121	1.04
18	A"	1038	989	2.56
19	A"	563	536	125.64
20	A"	188	179	1.53
21	A"	44i	42i	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.754	0.000
O2	1.404	-1.230	0.000
N3	0.000	0.574	0.000
C4	-1.336	1.126	0.000
H5	-0.629	-1.372	0.000
H6	0.796	1.194	0.000
H7	-2.049	0.304	0.000
H8	-1.517	1.731	0.888
H9	-1.517	1.731	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2184	1.3573	2.4811	1.1019	2.0138	2.5608	3.1943	3.1943
O2	1.2184		2.2861	3.6143	2.0382	2.4990	3.7789	4.2536	4.2536
N3	1.3573	2.2861		1.4459	2.0450	1.0090	2.0666	2.1046	2.1046
C4	2.4811	3.6143	1.4459		2.5965	2.1333	1.0879	1.0894	1.0894
H5	1.1019	2.0382	2.0450	2.5965		2.9350	2.1970	3.3479	3.3479
H6	2.0138	2.4990	1.0090	2.1333	2.9350		2.9808	2.5352	2.5352
H7	2.5608	3.7789	2.0666	1.0879	2.1970	2.9808		1.7627	1.7627
H8	3.1943	4.2536	2.1046	1.0894	3.3479	2.5352	1.7627		1.7754
H9	3.1943	4.2536	2.1046	1.0894	3.3479	2.5352	1.7627	1.7754

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

using model chemistry: MP2=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	124.501	C1	N3	H6	115.874
O2	C1	N3	125.059	O2	C1	H5	122.834
N3	C1	H5	112.107	N3	C4	H7	108.470
N3	C4	H8	111.448	N3	C4	H9	111.448
C4	N3	H6	119.625	H7	C4	H8	108.110
H7	C4	H9	108.110	H8	C4	H9	109.139

	hartrees
Energy at 0K	-208.769760
Energy at 298.15K	-208.775805
HF Energy	-208.034847
Nuclear repulsion energy	121.767467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3507	39.01
2	A	3216	3064	8.18
3	A	3179	3029	18.21
4	A	3092	2946	32.59
5	A	3028	2884	104.87
6	A	1780	1696	316.55
7	A	1563	1490	85.92
8	A	1527	1455	28.22
9	A	1507	1435	32.43
10	A	1485	1415	14.09
11	A	1451	1382	2.90
12	A	1251	1191	59.67
13	A	1190	1134	7.47
14	A	1173	1118	2.06
15	A	1022	974	0.26
16	A	985	939	16.84
17	A	782	745	7.46
18	A	493	470	48.88
19	A	288	274	20.26
20	A	256	244	83.66
21	A	94	90	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.436	0.012
O2	1.377	-0.668	-0.002
N3	-0.478	0.659	-0.056
C4	-1.417	-0.444	0.013
H5	1.442	1.369	0.051
H6	-0.803	1.592	0.138
H7	-2.403	-0.088	-0.271
H8	-1.104	-1.219	-0.680
H9	-1.461	-0.878	1.013

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2196	1.3576	2.4405	1.1007	2.0282	3.3161	2.6596	2.8482
O2	1.2196		2.2818	2.8031	2.0388	3.1430	3.8340	2.6306	3.0213
N3	1.3576	2.2818		1.4503	2.0499	1.0063	2.0758	2.0761	2.1144
C4	2.4405	2.8031	1.4503		3.3856	2.1304	1.0864	1.0863	1.0905
H5	1.1007	2.0388	2.0499	3.3856		2.2573	4.1242	3.7034	3.7950
H6	2.0282	3.1430	1.0063	2.1304	2.2573		2.3555	2.9432	2.7019
H7	3.3161	3.8340	2.0758	1.0864	4.1242	2.3555		1.7710	1.7778
H8	2.6596	2.6306	2.0761	1.0863	3.7034	2.9432	1.7710		1.7638
H9	2.8482	3.0213	2.1144	1.0905	3.7950	2.7019	1.7778	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.686	C1	N3	H6	117.417
O2	C1	N3	124.510	O2	C1	H5	122.885
N3	C1	H5	112.581	N3	C4	H7	108.984
N3	C4	H8	109.021	N3	C4	H9	111.859
C4	N3	H6	119.158	H7	C4	H8	109.199
H7	C4	H9	109.499	H8	C4	H9	108.240

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

using model chemistry: MP2=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)