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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	-208.602312
Energy at 298.15K	-208.608267
HF Energy	-207.975793
Nuclear repulsion energy	118.665120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3473	35.09
2	A'	3195	3043	14.11
3	A'	3076	2930	56.47
4	A'	2987	2845	98.55
5	A'	1833	1746	419.70
6	A'	1539	1466	17.53
7	A'	1493	1422	19.80
8	A'	1466	1397	6.35
9	A'	1403	1336	13.56
10	A'	1312	1250	105.50
11	A'	1188	1131	23.35
12	A'	1021	973	43.00
13	A'	614	585	12.46
14	A'	342	326	7.25
15	A"	3157	3007	29.03
16	A"	1484	1414	5.28
17	A"	1156	1101	0.61
18	A"	1047	998	0.94
19	A"	600	571	112.38
20	A"	203	194	1.40
21	A"	49	47	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.760	0.000
O2	1.407	-1.240	0.000
N3	0.000	0.578	0.000
C4	-1.335	1.135	0.000
H5	-0.651	-1.373	0.000
H6	0.806	1.198	0.000
H7	-2.060	0.306	0.000
H8	-1.524	1.751	0.896
H9	-1.524	1.751	-0.896

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2212	1.3674	2.4928	1.1183	2.0259	2.5754	3.2210	3.2210
O2	1.2212		2.2989	3.6281	2.0620	2.5112	3.7964	4.2823	4.2823
N3	1.3674	2.2989		1.4470	2.0566	1.0166	2.0778	2.1214	2.1214
C4	2.4928	3.6281	1.4470		2.6001	2.1419	1.1010	1.1033	1.1033
H5	1.1183	2.0620	2.0566	2.6001		2.9549	2.1924	3.3653	3.3653
H6	2.0259	2.5112	1.0166	2.1419	2.9549		3.0011	2.5560	2.5560
H7	2.5754	3.7964	2.0778	1.1010	2.1924	3.0011		1.7826	1.7826
H8	3.2210	4.2823	2.1214	1.1033	3.3653	2.5560	1.7826		1.7918
H9	3.2210	4.2823	2.1214	1.1033	3.3653	2.5560	1.7826	1.7918

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

using model chemistry: MP2/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	124.659	C1	N3	H6	115.586
O2	C1	N3	125.171	O2	C1	H5	123.564
N3	C1	H5	111.265	N3	C4	H7	108.506
N3	C4	H8	111.863	N3	C4	H9	111.863
C4	N3	H6	119.755	H7	C4	H8	107.938
H7	C4	H9	107.938	H8	C4	H9	108.584

	hartrees
Energy at 0K	-208.604359
Energy at 298.15K	-208.610332
HF Energy	-207.977543
Nuclear repulsion energy	120.880836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3507	37.19
2	A	3225	3072	0.69
3	A	3168	3017	28.93
4	A	3084	2938	46.41
5	A	3006	2863	129.77
6	A	1819	1732	304.15
7	A	1568	1494	91.99
8	A	1504	1432	6.27
9	A	1500	1429	36.99
10	A	1437	1369	18.54
11	A	1426	1359	0.00
12	A	1237	1178	78.45
13	A	1160	1105	1.00
14	A	1158	1103	13.38
15	A	1027	978	0.03
16	A	990	943	22.15
17	A	768	731	0.57
18	A	522	497	34.10
19	A	304	289	12.45
20	A	219	209	75.61
21	A	67	64	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.440	0.005
O2	1.376	-0.675	-0.000
N3	-0.479	0.664	-0.023
C4	-1.417	-0.447	0.006
H5	1.454	1.386	0.021
H6	-0.815	1.616	0.063
H7	-2.427	-0.068	-0.212
H8	-1.135	-1.188	-0.758
H9	-1.422	-0.952	0.987

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2264	1.3622	2.4483	1.1153	2.0512	3.3372	2.6889	2.8519
O2	1.2264		2.2876	2.8029	2.0626	3.1704	3.8568	2.6726	2.9805
N3	1.3622	2.2876		1.4546	2.0643	1.0131	2.0894	2.0980	2.1264
C4	2.4483	2.8029	1.4546		3.4072	2.1495	1.0998	1.1010	1.1038
H5	1.1153	2.0626	2.0643	3.4072		2.2815	4.1512	3.7336	3.8311
H6	2.0512	3.1704	1.0131	2.1495	2.2815		2.3468	2.9392	2.7957
H7	3.3372	3.8568	2.0894	1.0998	4.1512	2.3468		1.7949	1.7968
H8	2.6889	2.6726	2.0980	1.1010	3.7336	2.9392	1.7949		1.7838
H9	2.8519	2.9805	2.1264	1.1038	3.8311	2.7957	1.7968	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.694	C1	N3	H6	118.698
O2	C1	N3	124.109	O2	C1	H5	123.409
N3	C1	H5	112.479	N3	C4	H7	108.977
N3	C4	H8	109.583	N3	C4	H9	111.699
C4	N3	H6	120.101	H7	C4	H8	109.288
H7	C4	H9	109.252	H8	C4	H9	108.009

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

using model chemistry: MP2/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)