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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	-208.569063
Energy at 298.15K	-208.575044
HF Energy	-207.958025
Nuclear repulsion energy	119.193661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3452	35.71
2	A'	3196	3000	16.92
3	A'	3101	2911	45.24
4	A'	3045	2858	72.28
5	A'	1889	1773	500.19
6	A'	1590	1493	19.89
7	A'	1547	1452	22.49
8	A'	1527	1433	7.66
9	A'	1452	1363	13.98
10	A'	1351	1268	124.16
11	A'	1210	1136	31.18
12	A'	1048	983	46.57
13	A'	628	590	16.47
14	A'	355	333	8.62
15	A"	3168	2974	28.77
16	A"	1543	1448	5.63
17	A"	1186	1113	0.81
18	A"	1070	1004	0.03
19	A"	602	565	155.94
20	A"	193	181	1.83
21	A"	59	56	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.759	0.000
O2	1.403	-1.229	0.000
N3	0.000	0.570	0.000
C4	-1.335	1.133	0.000
H5	-0.627	-1.388	0.000
H6	0.802	1.186	0.000
H7	-2.060	0.315	0.000
H8	-1.511	1.745	0.891
H9	-1.511	1.745	-0.891

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2158	1.3582	2.4888	1.1054	2.0129	2.5763	3.2052	3.2052
O2	1.2158		2.2814	3.6164	2.0362	2.4888	3.7917	4.2575	4.2575
N3	1.3582	2.2814		1.4491	2.0557	1.0109	2.0755	2.1107	2.1107
C4	2.4888	3.6164	1.4491		2.6186	2.1374	1.0928	1.0946	1.0946
H5	1.1054	2.0362	2.0557	2.6186		2.9436	2.2257	3.3745	3.3745
H6	2.0129	2.4888	1.0109	2.1374	2.9436		2.9910	2.5399	2.5399
H7	2.5763	3.7917	2.0755	1.0928	2.2257	2.9910		1.7717	1.7717
H8	3.2052	4.2575	2.1107	1.0946	3.3745	2.5399	1.7717		1.7813
H9	3.2052	4.2575	2.1107	1.0946	3.3745	2.5399	1.7717	1.7813

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

using model chemistry: MP3/6-31G*

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	124.853	C1	N3	H6	115.562
O2	C1	N3	124.739	O2	C1	H5	122.550
N3	C1	H5	112.711	N3	C4	H7	108.667
N3	C4	H8	111.394	N3	C4	H9	111.394
C4	N3	H6	119.585	H7	C4	H8	108.182
H7	C4	H9	108.182	H8	C4	H9	108.916

	hartrees
Energy at 0K	-208.571076
Energy at 298.15K	-208.577009
HF Energy	-207.959731
Nuclear repulsion energy	121.593639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3478	37.86
2	A	3229	3031	5.44
3	A	3186	2990	24.32
4	A	3109	2918	33.88
5	A	3057	2869	99.05
6	A	1876	1761	334.03
7	A	1607	1508	138.93
8	A	1564	1468	15.91
9	A	1547	1452	24.05
10	A	1503	1411	13.60
11	A	1473	1382	5.38
12	A	1281	1202	70.68
13	A	1203	1130	0.27
14	A	1186	1113	11.77
15	A	1055	990	1.12
16	A	1007	945	17.58
17	A	792	743	6.59
18	A	497	467	42.99
19	A	299	281	13.49
20	A	239	225	115.68
21	A	39	36	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.434	0.008
O2	1.383	-0.667	-0.001
N3	-0.476	0.656	-0.034
C4	-1.426	-0.441	0.008
H5	1.452	1.367	0.029
H6	-0.806	1.600	0.095
H7	-2.361	-0.127	-0.461
H8	-1.007	-1.280	-0.548
H9	-1.629	-0.770	1.033

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2172	1.3577	2.4511	1.1042	2.0384	3.3061	2.5965	2.9513
O2	1.2172		2.2816	2.8182	2.0356	3.1529	3.8105	2.5270	3.1856
N3	1.3577	2.2816		1.4529	2.0559	1.0083	2.0861	2.0726	2.1223
C4	2.4511	2.8182	1.4529		3.3999	2.1355	1.0918	1.0901	1.0955
H5	1.1042	2.0356	2.0559	3.3999		2.2716	4.1252	3.6590	3.8821
H6	2.0384	3.1529	1.0083	2.1355	2.2716		2.3898	2.9578	2.6788
H7	3.3061	3.8105	2.0861	1.0918	4.1252	2.3898		1.7804	1.7837
H8	2.5965	2.5270	2.0726	1.0901	3.6590	2.9578	1.7804		1.7738
H9	2.9513	3.1856	2.1223	1.0955	3.8821	2.6788	1.7837	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.359	C1	N3	H6	118.224
O2	C1	N3	124.685	O2	C1	H5	122.462
N3	C1	H5	112.842	N3	C4	H7	109.302
N3	C4	H8	108.336	N3	C4	H9	112.014
C4	N3	H6	119.270	H7	C4	H8	109.376
H7	C4	H9	109.271	H8	C4	H9	108.504

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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