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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	-205.488698
Energy at 298.15K
HF Energy	-205.262859
Nuclear repulsion energy	115.677899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3439	15.72
2	A'	3535	3143	1.86
3	A'	3338	2967	17.59
4	A'	3301	2934	31.63
5	A'	1879	1670	152.75
6	A'	1737	1544	6.59
7	A'	1638	1456	24.12
8	A'	1590	1414	1.45
9	A'	1493	1327	0.38
10	A'	1337	1189	99.90
11	A'	1265	1125	17.25
12	A'	1076	957	40.84
13	A'	603	536	4.81
14	A'	335	298	3.30
15	A"	3491	3103	7.33
16	A"	1701	1512	2.78
17	A"	1242	1104	4.26
18	A"	994	884	0.93
19	A"	409	364	89.41
20	A"	170	151	3.24
21	A"	239i	212i	43.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.795	0.000
O2	1.440	-1.287	0.000
N3	0.000	0.600	0.000
C4	-1.360	1.174	0.000
H5	-0.676	-1.381	0.000
H6	0.804	1.256	0.000
H7	-2.091	0.343	0.000
H8	-1.547	1.800	0.898
H9	-1.547	1.800	-0.898

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2576	1.4230	2.5636	1.1232	2.1162	2.6318	3.2992	3.2992
O2	1.2576		2.3735	3.7273	2.1177	2.6214	3.8885	4.3879	4.3879
N3	1.4230	2.3735		1.4760	2.0927	1.0378	2.1063	2.1537	2.1537
C4	2.5636	3.7273	1.4760		2.6443	2.1655	1.1062	1.1109	1.1109
H5	1.1232	2.1177	2.0927	2.6443		3.0237	2.2300	3.4178	3.4178
H6	2.1162	2.6214	1.0378	2.1655	3.0237		3.0352	2.5744	2.5744
H7	2.6318	3.8885	2.1063	1.1062	2.2300	3.0352		1.7960	1.7960
H8	3.2992	4.3879	2.1537	1.1109	3.4178	2.5744	1.7960		1.7967
H9	3.2992	4.3879	2.1537	1.1109	3.4178	2.5744	1.7960	1.7967

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

using model chemistry: MP2=FULL/STO-3G

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	124.322	C1	N3	H6	117.770
O2	C1	N3	124.489	O2	C1	H5	125.520
N3	C1	H5	109.991	N3	C4	H7	108.467
N3	C4	H8	111.952	N3	C4	H9	111.952
C4	N3	H6	117.908	H7	C4	H8	108.204
H7	C4	H9	108.204	H8	C4	H9	107.933

	hartrees
Energy at 0K	-205.493235
Energy at 298.15K	-205.499161
HF Energy	-205.264685
Nuclear repulsion energy	117.566352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3322	1.94
2	A	3555	3160	0.34
3	A	3513	3123	5.76
4	A	3348	2976	8.50
5	A	3311	2943	34.06
6	A	1820	1618	64.35
7	A	1723	1531	0.77
8	A	1706	1516	8.23
9	A	1615	1436	21.44
10	A	1604	1426	9.70
11	A	1494	1328	7.15
12	A	1273	1132	58.79
13	A	1228	1092	21.64
14	A	1209	1075	3.42
15	A	1031	916	12.60
16	A	950	844	2.13
17	A	810	720	64.37
18	A	591	525	89.52
19	A	309	275	8.33
20	A	243	216	7.41
21	A	122	109	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	0.456	0.048
O2	1.422	-0.678	-0.016
N3	-0.540	0.715	-0.186
C4	-1.423	-0.480	0.044
H5	1.436	1.422	0.197
H6	-0.850	1.511	0.426
H7	-2.453	-0.238	-0.278
H8	-1.043	-1.319	-0.569
H9	-1.451	-0.812	1.104

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2569	1.4656	2.4890	1.1230	2.0640	3.4229	2.6909	2.8585
O2	1.2569		2.4123	2.8526	2.1103	3.1857	3.9088	2.6070	3.0865
N3	1.4656	2.4123		1.5034	2.1339	1.0518	2.1384	2.1292	2.1963
C4	2.4890	2.8526	1.5034		3.4375	2.1076	1.1060	1.1055	1.1109
H5	1.1230	2.1103	2.1339	3.4375		2.2991	4.2548	3.7742	3.7612
H6	2.0640	3.1857	1.0518	2.1076	2.2991		2.4748	3.0061	2.4933
H7	3.4229	3.9088	2.1384	1.1060	4.2548	2.4748		1.8001	1.8005
H8	2.6909	2.6070	2.1292	1.1055	3.7742	3.0061	1.8001		1.7948
H9	2.8585	3.0865	2.1963	1.1109	3.7612	2.4933	1.8005	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	113.921	C1	N3	H6	109.043
O2	C1	N3	124.590	O2	C1	H5	124.841
N3	C1	H5	110.348	N3	C4	H7	109.126
N3	C4	H8	108.438	N3	C4	H9	113.452
C4	N3	H6	109.887	H7	C4	H8	108.974
H7	C4	H9	108.618	H8	C4	H9	108.151

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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