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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	-208.640159
Energy at 298.15K	-208.646126
HF Energy	-208.005934
Nuclear repulsion energy	119.092864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3483	29.39
2	A'	3188	3029	16.26
3	A'	3079	2926	51.68
4	A'	3001	2852	91.68
5	A'	1820	1730	439.29
6	A'	1573	1495	17.42
7	A'	1516	1440	12.02
8	A'	1505	1430	4.09
9	A'	1422	1351	9.27
10	A'	1330	1264	112.26
11	A'	1192	1133	30.70
12	A'	1033	981	48.15
13	A'	617	586	13.46
14	A'	349	331	7.51
15	A"	3155	2998	28.32
16	A"	1527	1451	7.57
17	A"	1173	1114	0.62
18	A"	1045	993	1.62
19	A"	610	579	140.26
20	A"	191	182	2.23
21	A"	57	54	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.758	0.000
O2	1.402	-1.237	0.000
N3	0.000	0.573	0.000
C4	-1.335	1.136	0.000
H5	-0.633	-1.379	0.000
H6	0.801	1.187	0.000
H7	-2.057	0.318	0.000
H8	-1.511	1.745	0.890
H9	-1.511	1.745	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2173	1.3616	2.4910	1.1066	2.0131	2.5755	3.2062	3.2062
O2	1.2173		2.2900	3.6223	2.0403	2.4973	3.7925	4.2631	4.2631
N3	1.3616	2.2900		1.4482	2.0527	1.0089	2.0723	2.1092	2.1092
C4	2.4910	3.6223	1.4482		2.6111	2.1361	1.0907	1.0928	1.0928
H5	1.1066	2.0403	2.0527	2.6111		2.9396	2.2155	3.3654	3.3654
H6	2.0131	2.4973	1.0089	2.1361	2.9396		2.9866	2.5395	2.5395
H7	2.5755	3.7925	2.0723	1.0907	2.2155	2.9866		1.7678	1.7678
H8	3.2062	4.2631	2.1092	1.0928	3.3654	2.5395	1.7678		1.7795
H9	3.2062	4.2631	2.1092	1.0928	3.3654	2.5395	1.7678	1.7795

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

using model chemistry: MP2/6-311G*

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	124.855	C1	N3	H6	115.451
O2	C1	N3	125.147	O2	C1	H5	122.725
N3	C1	H5	112.129	N3	C4	H7	108.596
N3	C4	H8	111.441	N3	C4	H9	111.441
C4	N3	H6	119.694	H7	C4	H8	108.119
H7	C4	H9	108.119	H8	C4	H9	109.010

	hartrees
Energy at 0K	-208.642202
Energy at 298.15K	-208.648152
HF Energy	-208.007540
Nuclear repulsion energy	121.334114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3515	30.91
2	A	3218	3058	1.19
3	A	3162	3005	29.49
4	A	3086	2933	42.45
5	A	3009	2859	123.52
6	A	1808	1718	306.91
7	A	1595	1516	99.21
8	A	1543	1467	8.84
9	A	1535	1458	40.70
10	A	1478	1404	22.36
11	A	1438	1366	3.87
12	A	1248	1186	79.12
13	A	1180	1121	18.48
14	A	1177	1119	1.12
15	A	1023	972	0.01
16	A	987	938	22.45
17	A	777	739	0.58
18	A	526	500	46.95
19	A	306	290	12.49
20	A	237	225	95.96
21	A	38	36	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.438	0.004
O2	1.373	-0.671	-0.000
N3	-0.477	0.663	-0.022
C4	-1.415	-0.447	0.005
H5	1.455	1.369	0.019
H6	-0.812	1.607	0.063
H7	-2.415	-0.069	-0.206
H8	-1.137	-1.177	-0.755
H9	-1.413	-0.947	0.977

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2215	1.3574	2.4419	1.1043	2.0417	3.3214	2.6791	2.8347
O2	1.2215		2.2808	2.7968	2.0418	3.1571	3.8406	2.6695	2.9648
N3	1.3574	2.2808		1.4526	2.0577	1.0057	2.0789	2.0870	2.1130
C4	2.4419	2.7968	1.4526		3.3960	2.1414	1.0895	1.0900	1.0929
H5	1.1043	2.0418	2.0577	3.3960		2.2796	4.1342	3.7147	3.8088
H6	2.0417	3.1571	1.0057	2.1414	2.2796		2.3347	2.9199	2.7789
H7	3.3214	3.8406	2.0789	1.0895	4.1342	2.3347		1.7779	1.7817
H8	2.6791	2.6695	2.0870	1.0900	3.7147	2.9199	1.7779		1.7683
H9	2.8347	2.9648	2.1130	1.0929	3.8088	2.7789	1.7817	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.647	C1	N3	H6	118.787
O2	C1	N3	124.278	O2	C1	H5	122.698
N3	C1	H5	113.020	N3	C4	H7	108.891
N3	C4	H8	109.508	N3	C4	H9	111.434
C4	N3	H6	120.068	H7	C4	H8	109.322
H7	C4	H9	109.452	H8	C4	H9	108.207

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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