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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	-208.672772
Energy at 298.15K	-208.678725
HF Energy	-207.991109
Nuclear repulsion energy	118.653505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3520	34.79
2	A'	3148	3036	16.78
3	A'	3051	2942	54.75
4	A'	3012	2905	58.65
5	A'	1807	1742	588.19
6	A'	1540	1485	21.15
7	A'	1500	1446	8.71
8	A'	1469	1417	6.68
9	A'	1402	1352	9.45
10	A'	1318	1271	149.42
11	A'	1181	1139	26.69
12	A'	1020	983	41.91
13	A'	615	593	13.04
14	A'	348	335	8.14
15	A"	3118	3007	24.71
16	A"	1481	1429	4.97
17	A"	1156	1115	1.07
18	A"	1049	1011	1.85
19	A"	585	565	117.99
20	A"	190	183	0.50
21	A"	57	55	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.758	0.000
O2	1.414	-1.228	0.000
N3	0.000	0.576	0.000
C4	-1.348	1.127	0.000
H5	-0.625	-1.394	0.000
H6	0.797	1.201	0.000
H7	-2.069	0.295	0.000
H8	-1.531	1.741	0.897
H9	-1.531	1.741	-0.897

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2207	1.3642	2.4953	1.1127	2.0234	2.5816	3.2185	3.2185
O2	1.2207		2.2927	3.6299	2.0458	2.5066	3.8021	4.2779	4.2779
N3	1.3642	2.2927		1.4559	2.0662	1.0129	2.0882	2.1231	2.1231
C4	2.4953	3.6299	1.4559		2.6219	2.1461	1.1012	1.1029	1.1029
H5	1.1127	2.0458	2.0662	2.6219		2.9585	2.2220	3.3843	3.3843
H6	2.0234	2.5066	1.0129	2.1461	2.9585		3.0061	2.5531	2.5531
H7	2.5816	3.8021	2.0882	1.1012	2.2220	3.0061		1.7850	1.7850
H8	3.2185	4.2779	2.1231	1.1029	3.3843	2.5531	1.7850		1.7946
H9	3.2185	4.2779	2.1231	1.1029	3.3843	2.5531	1.7850	1.7946

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

using model chemistry: CCD/aug-cc-pVDZ

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	124.427	C1	N3	H6	115.901
O2	C1	N3	124.892	O2	C1	H5	122.438
N3	C1	H5	112.669	N3	C4	H7	108.706
N3	C4	H8	111.399	N3	C4	H9	111.399
C4	N3	H6	119.672	H7	C4	H8	108.165
H7	C4	H9	108.165	H8	C4	H9	108.899

	hartrees
Energy at 0K	-208.675180
Energy at 298.15K	-208.681036
HF Energy	-207.993059
Nuclear repulsion energy	121.069817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3563	40.54
2	A	3166	3054	13.50
3	A	3135	3024	19.18
4	A	3060	2952	29.43
5	A	3028	2921	85.27
6	A	1793	1730	397.33
7	A	1562	1506	157.62
8	A	1506	1453	3.13
9	A	1478	1426	10.64
10	A	1455	1403	12.59
11	A	1423	1372	4.48
12	A	1252	1207	59.73
13	A	1174	1133	3.18
14	A	1159	1118	1.62
15	A	1039	1002	0.18
16	A	982	947	19.72
17	A	772	744	7.45
18	A	467	450	16.58
19	A	272	263	11.43
20	A	196	189	88.33
21	A	61	59	10.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	0.436	0.005
O2	1.380	-0.674	-0.000
N3	-0.474	0.662	-0.024
C4	-1.428	-0.443	0.006
H5	1.467	1.372	0.021
H6	-0.801	1.613	0.065
H7	-2.439	-0.043	-0.161
H8	-1.188	-1.164	-0.790
H9	-1.400	-0.973	0.973

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2221	1.3626	2.4597	1.1112	2.0438	3.3464	2.7243	2.8409
O2	1.2221		2.2857	2.8174	2.0486	3.1608	3.8737	2.7303	2.9601
N3	1.3626	2.2857		1.4604	2.0677	1.0093	2.0916	2.1052	2.1271
C4	2.4597	2.8174	1.4604		3.4175	2.1509	1.0998	1.1007	1.1031
H5	1.1112	2.0486	2.0677	3.4175		2.2809	4.1583	3.7603	3.8244
H6	2.0438	3.1608	1.0093	2.1509	2.2809		2.3403	2.9319	2.8055
H7	3.3464	3.8737	2.0916	1.0998	4.1583	2.3403		1.7944	1.7975
H8	2.7243	2.7303	2.1052	1.1007	3.7603	2.9319	1.7944		1.7861
H9	2.8409	2.9601	2.1271	1.1031	3.8244	2.8055	1.7975	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.187	C1	N3	H6	118.244
O2	C1	N3	124.244	O2	C1	H5	122.734
N3	C1	H5	113.019	N3	C4	H7	108.747
N3	C4	H8	109.773	N3	C4	H9	111.388
C4	N3	H6	120.016	H7	C4	H8	109.263
H7	C4	H9	109.361	H8	C4	H9	108.284

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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