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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	-208.497386
Energy at 298.15K	-208.503434
HF Energy	-207.958892
Nuclear repulsion energy	119.644378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3464	38.24
2	A'	3248	3007	20.11
3	A'	3154	2920	49.15
4	A'	3110	2879	74.39
5	A'	1915	1773	528.10
6	A'	1621	1501	19.90
7	A'	1577	1460	22.34
8	A'	1560	1445	6.66
9	A'	1481	1371	12.95
10	A'	1375	1273	133.53
11	A'	1234	1142	34.26
12	A'	1066	987	46.49
13	A'	639	591	17.13
14	A'	361	334	9.04
15	A"	3219	2980	32.66
16	A"	1574	1457	5.36
17	A"	1211	1121	1.12
18	A"	1109	1026	0.17
19	A"	627	580	163.78
20	A"	194	180	1.51
21	A"	69	64	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.758	0.000
O2	1.396	-1.228	0.000
N3	0.000	0.566	0.000
C4	-1.328	1.134	0.000
H5	-0.624	-1.383	0.000
H6	0.799	1.177	0.000
H7	-2.056	0.325	0.000
H8	-1.499	1.744	0.886
H9	-1.499	1.744	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2105	1.3530	2.4826	1.0997	2.0033	2.5752	3.1955	3.1955
O2	1.2105		2.2731	3.6050	2.0255	2.4784	3.7852	4.2427	4.2427
N3	1.3530	2.2731		1.4442	2.0468	1.0062	2.0701	2.1026	2.1026
C4	2.4826	3.6050	1.4442		2.6137	2.1276	1.0879	1.0898	1.0898
H5	1.0997	2.0255	2.0468	2.6137		2.9296	2.2295	3.3666	3.3666
H6	2.0033	2.4784	1.0062	2.1276	2.9296		2.9797	2.5276	2.5276
H7	2.5752	3.7852	2.0701	1.0879	2.2295	2.9797		1.7634	1.7634
H8	3.1955	4.2427	2.1026	1.0898	3.3666	2.5276	1.7634		1.7725
H9	3.1955	4.2427	2.1026	1.0898	3.3666	2.5276	1.7634	1.7725

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

using model chemistry: CISD/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	125.104	C1	N3	H6	115.457
O2	C1	N3	124.833	O2	C1	H5	122.440
N3	C1	H5	112.727	N3	C4	H7	108.865
N3	C4	H8	111.383	N3	C4	H9	111.383
C4	N3	H6	119.438	H7	C4	H8	108.139
H7	C4	H9	108.139	H8	C4	H9	108.825

	hartrees
Energy at 0K	-208.499330
Energy at 298.15K	-208.505323
HF Energy	-207.960625
Nuclear repulsion energy	122.006592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3493	39.85
2	A	3282	3039	6.49
3	A	3236	2996	28.43
4	A	3160	2926	35.79
5	A	3119	2887	107.16
6	A	1902	1761	352.70
7	A	1640	1519	149.34
8	A	1595	1477	15.81
9	A	1579	1461	23.87
10	A	1537	1423	13.22
11	A	1500	1389	6.48
12	A	1304	1208	78.92
13	A	1230	1139	0.27
14	A	1212	1122	11.04
15	A	1095	1014	2.78
16	A	1021	945	17.38
17	A	806	746	6.89
18	A	510	472	43.57
19	A	303	281	14.67
20	A	255	236	115.89
21	A	39	36	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.433	0.003
O2	1.363	-0.670	0.000
N3	-0.469	0.658	-0.022
C4	-1.413	-0.441	0.005
H5	1.458	1.352	0.021
H6	-0.798	1.601	0.062
H7	-2.406	-0.054	-0.204
H8	-1.144	-1.169	-0.754
H9	-1.417	-0.938	0.974

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2124	1.3479	2.4354	1.0965	2.0290	3.3091	2.6755	2.8297
O2	1.2124		2.2627	2.7859	2.0243	3.1356	3.8252	2.6655	2.9578
N3	1.3479	2.2627		1.4490	2.0486	1.0025	2.0722	2.0813	2.1069
C4	2.4354	2.7859	1.4490		3.3851	2.1331	1.0863	1.0864	1.0893
H5	1.0965	2.0243	2.0486	3.3851		2.2703	4.1185	3.7055	3.7973
H6	2.0290	3.1356	1.0025	2.1331	2.2703		2.3229	2.9090	2.7682
H7	3.3091	3.8252	2.0722	1.0863	4.1185	2.3229		1.7725	1.7750
H8	2.6755	2.6655	2.0813	1.0864	3.7055	2.9090	1.7725		1.7647
H9	2.8297	2.9578	2.1069	1.0893	3.7973	2.7682	1.7750	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.050	C1	N3	H6	118.628
O2	C1	N3	124.110	O2	C1	H5	122.417
N3	C1	H5	113.473	N3	C4	H7	108.799
N3	C4	H8	109.519	N3	C4	H9	111.421
C4	N3	H6	119.840	H7	C4	H8	109.331
H7	C4	H9	109.340	H8	C4	H9	108.406

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

using model chemistry: CISD/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)