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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	-208.302713
Energy at 298.15K	-208.308742
HF Energy	-207.892946
Nuclear repulsion energy	116.275056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3492	33.22
2	A'	3149	3039	29.97
3	A'	3042	2937	92.97
4	A'	3029	2924	51.39
5	A'	1670	1612	388.95
6	A'	1563	1509	16.41
7	A'	1502	1450	8.76
8	A'	1468	1417	14.05
9	A'	1412	1363	28.09
10	A'	1315	1270	108.06
11	A'	1160	1120	49.33
12	A'	1002	968	44.97
13	A'	585	565	12.08
14	A'	339	327	7.89
15	A"	3125	3016	39.83
16	A"	1527	1474	8.42
17	A"	1166	1126	1.58
18	A"	1010	975	8.29
19	A"	687	663	201.31
20	A"	201	194	0.44
21	A"	94	91	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.770	0.000
O2	1.448	-1.269	0.000
N3	0.000	0.591	0.000
C4	-1.372	1.155	0.000
H5	-0.638	-1.389	0.000
H6	0.798	1.225	0.000
H7	-2.092	0.321	0.000
H8	-1.549	1.769	0.899
H9	-1.549	1.769	-0.899

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2707	1.3896	2.5367	1.1066	2.0614	2.6102	3.2553	3.2553
O2	1.2707		2.3573	3.7190	2.0893	2.5770	3.8806	4.3609	4.3609
N3	1.3896	2.3573		1.4837	2.0805	1.0194	2.1093	2.1434	2.1434
C4	2.5367	3.7190	1.4837		2.6483	2.1719	1.1018	1.1030	1.1030
H5	1.1066	2.0893	2.0805	2.6483		2.9826	2.2447	3.4077	3.4077
H6	2.0614	2.5770	1.0194	2.1719	2.9826		3.0285	2.5716	2.5716
H7	2.6102	3.8806	2.1093	1.1018	2.2447	3.0285		1.7892	1.7892
H8	3.2553	4.3609	2.1434	1.1030	3.4077	2.5716	1.7892		1.7987
H9	3.2553	4.3609	2.1434	1.1030	3.4077	2.5716	1.7892	1.7987

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

using model chemistry: MP2/SDD

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	123.941	C1	N3	H6	116.841
O2	C1	N3	124.715	O2	C1	H5	122.863
N3	C1	H5	112.421	N3	C4	H7	108.434
N3	C4	H8	111.055	N3	C4	H9	111.055
C4	N3	H6	119.219	H7	C4	H8	108.487
H7	C4	H9	108.487	H8	C4	H9	109.247

	hartrees
Energy at 0K	-208.303897
Energy at 298.15K
HF Energy	-207.894424
Nuclear repulsion energy	118.618515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3524	38.84
2	A	3168	3058	18.19
3	A	3138	3029	35.65
4	A	3047	2941	78.97
5	A	3038	2933	65.58
6	A	1643	1586	252.71
7	A	1566	1511	48.32
8	A	1537	1483	67.42
9	A	1519	1467	32.63
10	A	1486	1434	41.44
11	A	1394	1346	16.21
12	A	1235	1192	59.28
13	A	1184	1143	0.86
14	A	1176	1135	5.48
15	A	975	941	0.46
16	A	938	905	18.16
17	A	749	723	3.65
18	A	519	501	108.89
19	A	334	323	89.08
20	A	270	261	11.24
21	A	10i	10i	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.878	0.463	0.000
O2	1.424	-0.687	0.001
N3	-0.494	0.672	-0.002
C4	-1.455	-0.463	0.000
H5	1.457	1.405	-0.003
H6	-0.844	1.625	0.023
H7	-2.444	-0.086	-0.302
H8	-1.115	-1.227	-0.715
H9	-1.524	-0.926	1.000

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2728	1.3873	2.5098	1.1060	2.0772	3.3803	2.7086	2.9484
O2	1.2728		2.3501	2.8878	2.0918	3.2386	3.9262	2.6923	3.1213
N3	1.3873	2.3501		1.4871	2.0843	1.0162	2.1137	2.1211	2.1483
C4	2.5098	2.8878	1.4871		3.4599	2.1762	1.1008	1.1007	1.1034
H5	1.1060	2.0918	2.0843	3.4599		2.3116	4.1872	3.7482	3.9144
H6	2.0772	3.2386	1.0162	2.1762	2.3116		2.3655	2.9588	2.8153
H7	3.3803	3.9262	2.1137	1.1008	4.1872	2.3655		1.8004	1.8018
H8	2.7086	2.6923	2.1211	1.1007	3.7482	2.9588	1.8004		1.7882
H9	2.9484	3.1213	2.1483	1.1034	3.9144	2.8153	1.8018	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.617	C1	N3	H6	118.783
O2	C1	N3	124.073	O2	C1	H5	122.976
N3	C1	H5	112.951	N3	C4	H7	108.603
N3	C4	H8	109.196	N3	C4	H9	111.189
C4	N3	H6	119.577	H7	C4	H8	109.734
H7	C4	H9	109.661	H8	C4	H9	108.445

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

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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