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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	-39.877727
Energy at 298.15K	-39.883622
HF Energy	-39.270714
Nuclear repulsion energy	66.622581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3453	32.42
2	A'	3187	3037	20.72
3	A'	3070	2925	59.62
4	A'	3024	2881	82.89
5	A'	1763	1680	484.17
6	A'	1565	1491	14.05
7	A'	1502	1431	15.39
8	A'	1489	1419	3.30
9	A'	1405	1339	17.60
10	A'	1310	1249	114.64
11	A'	1182	1126	36.05
12	A'	1018	970	42.99
13	A'	602	574	12.93
14	A'	341	325	7.72
15	A"	3157	3008	30.88
16	A"	1520	1449	6.05
17	A"	1162	1107	1.12
18	A"	1025	976	5.10
19	A"	590	562	138.73
20	A"	191	182	1.64
21	A"	42	40	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.767	0.000
O2	1.414	-1.250	0.000
N3	0.000	0.576	0.000
C4	-1.342	1.152	0.000
H5	-0.639	-1.389	0.000
H6	0.812	1.186	0.000
H7	-2.069	0.335	0.000
H8	-1.509	1.763	0.893
H9	-1.509	1.763	-0.893

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2362	1.3709	2.5104	1.1062	2.0256	2.5907	3.2225	3.2225
O2	1.2362		2.3089	3.6559	2.0582	2.5089	3.8262	4.2913	4.2913
N3	1.3709	2.3089		1.4609	2.0656	1.0159	2.0826	2.1174	2.1174
C4	2.5104	3.6559	1.4609		2.6359	2.1547	1.0930	1.0948	1.0948
H5	1.1062	2.0582	2.0656	2.6359		2.9555	2.2390	3.3890	3.3890
H6	2.0256	2.5089	1.0159	2.1547	2.9555		3.0037	2.5525	2.5525
H7	2.5907	3.8262	2.0826	1.0930	2.2390	3.0037		1.7750	1.7750
H8	3.2225	4.2913	2.1174	1.0948	3.3890	2.5525	1.7750		1.7860
H9	3.2225	4.2913	2.1174	1.0948	3.3890	2.5525	1.7750	1.7860

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

using model chemistry: MP2/CEP-121G*

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	124.840	C1	N3	H6	115.329
O2	C1	N3	124.570	O2	C1	H5	122.871
N3	C1	H5	112.559	N3	C4	H7	108.404
N3	C4	H8	111.078	N3	C4	H9	111.078
C4	N3	H6	119.832	H7	C4	H8	108.449
H7	C4	H9	108.449	H8	C4	H9	109.305

	hartrees
Energy at 0K	-39.879818
Energy at 298.15K	-39.885725
HF Energy	-39.272417
Nuclear repulsion energy	67.901984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3482	30.84
2	A	3215	3063	8.03
3	A	3172	3022	27.58
4	A	3076	2931	41.40
5	A	3030	2887	113.08
6	A	1747	1665	327.09
7	A	1566	1492	74.42
8	A	1530	1458	27.42
9	A	1518	1446	44.20
10	A	1480	1410	16.25
11	A	1417	1350	5.26
12	A	1239	1180	65.21
13	A	1172	1117	4.42
14	A	1159	1105	6.87
15	A	1001	953	0.63
16	A	972	926	17.99
17	A	763	727	5.67
18	A	490	467	45.83
19	A	283	269	12.53
20	A	231	220	112.14
21	A	60	57	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.444	0.010
O2	1.396	-0.674	-0.001
N3	-0.485	0.663	-0.045
C4	-1.435	-0.451	0.011
H5	1.452	1.383	0.038
H6	-0.814	1.608	0.118
H7	-2.386	-0.126	-0.418
H8	-1.029	-1.274	-0.578
H9	-1.592	-0.799	1.038

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2371	1.3718	2.4715	1.1056	2.0476	3.3314	2.6271	2.9418
O2	1.2371		2.3084	2.8401	2.0587	3.1785	3.8441	2.5640	3.1659
N3	1.3718	2.3084		1.4656	2.0677	1.0129	2.0918	2.0822	2.1296
C4	2.4715	2.8401	1.4656		3.4205	2.1530	1.0922	1.0907	1.0960
H5	1.1056	2.0587	2.0677	3.4205		2.2778	4.1488	3.6875	3.8762
H6	2.0476	3.1785	1.0129	2.1530	2.2778		2.4007	2.9726	2.6913
H7	3.3314	3.8441	2.0918	1.0922	4.1488	2.4007		1.7849	1.7896
H8	2.6271	2.5640	2.0822	1.0907	3.6875	2.9726	1.7849		1.7762
H9	2.9418	3.1659	2.1296	1.0960	3.8762	2.6913	1.7896	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.123	C1	N3	H6	117.535
O2	C1	N3	124.376	O2	C1	H5	122.887
N3	C1	H5	112.715	N3	C4	H7	108.859
N3	C4	H8	108.194	N3	C4	H9	111.669
C4	N3	H6	119.490	H7	C4	H8	109.710
H7	C4	H9	109.740	H8	C4	H9	108.640

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

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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