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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	-208.712230
Energy at 298.15K	-208.718270
HF Energy	-207.982963
Nuclear repulsion energy	119.360345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3472	42.99
2	A'	3210	3032	9.25
3	A'	3099	2927	40.78
4	A'	3010	2843	72.30
5	A'	1829	1727	403.30
6	A'	1562	1476	13.80
7	A'	1497	1414	5.40
8	A'	1491	1408	19.86
9	A'	1422	1343	18.52
10	A'	1321	1247	92.78
11	A'	1190	1124	25.31
12	A'	1028	971	43.46
13	A'	616	582	13.14
14	A'	345	326	7.30
15	A"	3176	3000	18.56
16	A"	1516	1432	5.33
17	A"	1172	1107	0.30
18	A"	1064	1005	0.59
19	A"	614	580	112.20
20	A"	202	190	1.21
21	A"	88	83	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.755	0.000
O2	1.401	-1.233	0.000
N3	0.000	0.573	0.000
C4	-1.332	1.128	0.000
H5	-0.636	-1.368	0.000
H6	0.799	1.189	0.000
H7	-2.050	0.308	0.000
H8	-1.515	1.738	0.887
H9	-1.515	1.738	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2155	1.3579	2.4812	1.1054	2.0106	2.5639	3.1994	3.1994
O2	1.2155		2.2859	3.6119	2.0418	2.4955	3.7792	4.2566	4.2566
N3	1.3579	2.2859		1.4432	2.0425	1.0085	2.0670	2.1070	2.1070
C4	2.4812	3.6119	1.4432		2.5910	2.1320	1.0900	1.0919	1.0919
H5	1.1054	2.0418	2.0425	2.5910		2.9317	2.1920	3.3473	3.3473
H6	2.0106	2.4955	1.0085	2.1320	2.9317		2.9818	2.5384	2.5384
H7	2.5639	3.7792	2.0670	1.0900	2.1920	2.9818		1.7659	1.7659
H8	3.1994	4.2566	2.1070	1.0919	3.3473	2.5384	1.7659		1.7741
H9	3.1994	4.2566	2.1070	1.0919	3.3473	2.5384	1.7659	1.7741

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

using model chemistry: MP2/6-31G(2df,p)

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	124.667	C1	N3	H6	115.564
O2	C1	N3	125.220	O2	C1	H5	123.156
N3	C1	H5	111.623	N3	C4	H7	108.557
N3	C4	H8	111.680	N3	C4	H9	111.680
C4	N3	H6	119.769	H7	C4	H8	108.066
H7	C4	H9	108.066	H8	C4	H9	108.663

	hartrees
Energy at 0K	-208.714532
Energy at 298.15K	-208.720551
HF Energy	-207.984453
Nuclear repulsion energy	121.647806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3509	44.59
2	A	3234	3054	0.15
3	A	3186	3009	18.37
4	A	3107	2934	34.99
5	A	3026	2858	92.05
6	A	1816	1715	281.87
7	A	1575	1488	70.08
8	A	1532	1447	6.17
9	A	1520	1436	56.12
10	A	1460	1379	18.69
11	A	1442	1362	1.46
12	A	1245	1175	72.33
13	A	1176	1110	0.63
14	A	1171	1106	17.76
15	A	1044	986	0.10
16	A	988	933	20.19
17	A	774	731	0.42
18	A	537	507	38.91
19	A	304	287	13.05
20	A	248	234	74.61
21	A	62	58	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.438	0.004
O2	1.365	-0.672	-0.000
N3	-0.474	0.662	-0.021
C4	-1.408	-0.446	0.005
H5	1.447	1.371	0.019
H6	-0.809	1.606	0.060
H7	-2.408	-0.072	-0.210
H8	-1.124	-1.176	-0.752
H9	-1.409	-0.945	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2200	1.3527	2.4339	1.1020	2.0372	3.3134	2.6670	2.8293
O2	1.2200		2.2723	2.7824	2.0443	3.1494	3.8256	2.6486	2.9537
N3	1.3527	2.2723		1.4492	2.0483	1.0045	2.0764	2.0818	2.1098
C4	2.4339	2.7824	1.4492		3.3840	2.1378	1.0882	1.0893	1.0916
H5	1.1020	2.0443	2.0483	3.3840		2.2689	4.1220	3.7000	3.7996
H6	2.0372	3.1494	1.0045	2.1378	2.2689		2.3327	2.9145	2.7759
H7	3.3134	3.8256	2.0764	1.0882	4.1220	2.3327		1.7773	1.7787
H8	2.6670	2.6486	2.0818	1.0893	3.7000	2.9145	1.7773		1.7662
H9	2.8293	2.9537	2.1098	1.0916	3.7996	2.7759	1.7787	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.573	C1	N3	H6	118.854
O2	C1	N3	123.989	O2	C1	H5	123.294
N3	C1	H5	112.714	N3	C4	H7	109.004
N3	C4	H8	109.378	N3	C4	H9	111.498
C4	N3	H6	120.118	H7	C4	H8	109.414
H7	C4	H9	109.363	H8	C4	H9	108.158

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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