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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	-208.594237
Energy at 298.15K	-208.600242
HF Energy	-207.967505
Nuclear repulsion energy	118.991676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3470	38.11
2	A'	3238	3032	15.59
3	A'	3124	2926	49.45
4	A'	3048	2854	85.80
5	A'	1833	1716	403.33
6	A'	1589	1488	11.72
7	A'	1518	1422	27.90
8	A'	1516	1420	0.91
9	A'	1439	1348	16.28
10	A'	1332	1247	99.39
11	A'	1201	1125	31.19
12	A'	1038	972	41.73
13	A'	616	577	13.77
14	A'	348	326	7.86
15	A"	3206	3003	28.29
16	A"	1542	1444	4.49
17	A"	1184	1108	1.00
18	A"	1054	987	0.46
19	A"	611	572	139.08
20	A"	199	187	1.78
21	A"	70	66	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.759	0.000
O2	1.403	-1.242	0.000
N3	0.000	0.574	0.000
C4	-1.331	1.140	0.000
H5	-0.641	-1.371	0.000
H6	0.804	1.183	0.000
H7	-2.052	0.325	0.000
H8	-1.506	1.749	0.886
H9	-1.506	1.749	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2260	1.3616	2.4881	1.1026	2.0128	2.5685	3.2024	3.2024
O2	1.2260		2.2949	3.6262	2.0484	2.4979	3.7941	4.2658	4.2658
N3	1.3616	2.2949		1.4463	2.0481	1.0088	2.0668	2.1060	2.1060
C4	2.4881	3.6262	1.4463		2.6044	2.1353	1.0879	1.0897	1.0897
H5	1.1026	2.0484	2.0481	2.6044		2.9348	2.2067	3.3574	3.3574
H6	2.0128	2.4979	1.0088	2.1353	2.9348		2.9819	2.5382	2.5382
H7	2.5685	3.7941	2.0668	1.0879	2.2067	2.9819		1.7638	1.7638
H8	3.2024	4.2658	2.1060	1.0897	3.3574	2.5382	1.7638		1.7729
H9	3.2024	4.2658	2.1060	1.0897	3.3574	2.5382	1.7638	1.7729

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

using model chemistry: MP2/6-31G**

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	124.755	C1	N3	H6	115.441
O2	C1	N3	124.881	O2	C1	H5	123.116
N3	C1	H5	112.003	N3	C4	H7	108.464
N3	C4	H8	111.512	N3	C4	H9	111.512
C4	N3	H6	119.805	H7	C4	H8	108.185
H7	C4	H9	108.185	H8	C4	H9	108.871

	hartrees
Energy at 0K	-208.596358
Energy at 298.15K	-208.602318
HF Energy	-207.969172
Nuclear repulsion energy	121.287189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3498	38.37
2	A	3268	3061	1.08
3	A	3215	3011	28.77
4	A	3133	2934	41.63
5	A	3065	2870	111.54
6	A	1819	1704	283.35
7	A	1600	1498	68.06
8	A	1562	1463	5.96
9	A	1553	1454	65.11
10	A	1486	1392	19.07
11	A	1457	1364	3.40
12	A	1256	1176	79.67
13	A	1189	1113	1.56
14	A	1184	1109	16.28
15	A	1033	967	0.40
16	A	997	933	19.27
17	A	776	727	0.58
18	A	532	498	46.80
19	A	310	290	13.39
20	A	246	230	90.18
21	A	31	29	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.443	0.005
O2	1.375	-0.672	-0.000
N3	-0.480	0.662	-0.022
C4	-1.411	-0.450	0.005
H5	1.442	1.377	0.019
H6	-0.819	1.605	0.061
H7	-2.408	-0.077	-0.209
H8	-1.127	-1.177	-0.751
H9	-1.411	-0.948	0.975

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2289	1.3575	2.4400	1.1006	2.0418	3.3157	2.6721	2.8339
O2	1.2289		2.2852	2.7952	2.0498	3.1627	3.8356	2.6602	2.9650
N3	1.3575	2.2852		1.4506	2.0517	1.0055	2.0733	2.0809	2.1097
C4	2.4400	2.7952	1.4506		3.3883	2.1395	1.0859	1.0869	1.0897
H5	1.1006	2.0498	2.0517	3.3883		2.2734	4.1224	3.7030	3.8026
H6	2.0418	3.1627	1.0055	2.1395	2.2734		2.3299	2.9141	2.7751
H7	3.3157	3.8356	2.0733	1.0859	4.1224	2.3299		1.7737	1.7756
H8	2.6721	2.6602	2.0809	1.0869	3.7030	2.9141	1.7737		1.7644
H9	2.8339	2.9650	2.1097	1.0897	3.8026	2.7751	1.7756	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.631	C1	N3	H6	118.803
O2	C1	N3	124.073	O2	C1	H5	123.175
N3	C1	H5	112.748	N3	C4	H7	108.801
N3	C4	H8	109.347	N3	C4	H9	111.516
C4	N3	H6	120.083	H7	C4	H8	109.436
H7	C4	H9	109.405	H8	C4	H9	108.311

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

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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