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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	-208.596175
Energy at 298.15K	-208.602149
HF Energy	-207.957446
Nuclear repulsion energy	118.984440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3456	31.90
2	A'	3163	3004	18.81
3	A'	3070	2916	48.04
4	A'	3017	2866	75.31
5	A'	1856	1763	459.63
6	A'	1579	1500	16.39
7	A'	1531	1454	19.87
8	A'	1518	1442	7.09
9	A'	1441	1369	13.03
10	A'	1342	1275	117.28
11	A'	1201	1141	32.16
12	A'	1040	988	44.73
13	A'	622	591	15.71
14	A'	353	335	8.44
15	A"	3134	2977	31.19
16	A"	1534	1457	5.23
17	A"	1179	1120	0.85
18	A"	1062	1009	0.03
19	A"	604	573	152.23
20	A"	191	182	1.86
21	A"	62	59	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.760	0.000
O2	1.403	-1.237	0.000
N3	0.000	0.570	0.000
C4	-1.333	1.139	0.000
H5	-0.633	-1.386	0.000
H6	0.806	1.184	0.000
H7	-2.062	0.323	0.000
H8	-1.507	1.753	0.892
H9	-1.507	1.753	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2200	1.3594	2.4919	1.1069	2.0144	2.5806	3.2098	3.2098
O2	1.2200		2.2874	3.6237	2.0415	2.4933	3.8001	4.2660	4.2660
N3	1.3594	2.2874		1.4496	2.0563	1.0134	2.0772	2.1130	2.1130
C4	2.4919	3.6237	1.4496		2.6209	2.1397	1.0947	1.0965	1.0965
H5	1.1069	2.0415	2.0563	2.6209		2.9460	2.2282	3.3785	3.3785
H6	2.0144	2.4933	1.0134	2.1397	2.9460		2.9950	2.5432	2.5432
H7	2.5806	3.8001	2.0772	1.0947	2.2282	2.9950		1.7747	1.7747
H8	3.2098	4.2660	2.1130	1.0965	3.3785	2.5432	1.7747		1.7840
H9	3.2098	4.2660	2.1130	1.0965	3.3785	2.5432	1.7747	1.7840

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

using model chemistry: CCSD=FULL/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	124.998	C1	N3	H6	115.426
O2	C1	N3	124.861	O2	C1	H5	122.568
N3	C1	H5	112.571	N3	C4	H7	108.655
N3	C4	H8	111.424	N3	C4	H9	111.424
C4	N3	H6	119.576	H7	C4	H8	108.176
H7	C4	H9	108.176	H8	C4	H9	108.879

	hartrees
Energy at 0K	-208.598183
Energy at 298.15K	-208.604107
HF Energy	-207.959174
Nuclear repulsion energy	121.394137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3481	32.52
2	A	3197	3037	6.37
3	A	3152	2993	26.50
4	A	3077	2923	36.25
5	A	3026	2874	103.83
6	A	1844	1751	303.80
7	A	1595	1515	126.16
8	A	1555	1477	15.57
9	A	1538	1461	24.56
10	A	1495	1420	13.07
11	A	1458	1384	5.72
12	A	1271	1207	69.52
13	A	1196	1136	0.32
14	A	1180	1121	11.36
15	A	1048	995	1.18
16	A	999	949	16.24
17	A	785	746	6.07
18	A	495	471	41.52
19	A	297	282	13.31
20	A	239	227	112.99
21	A	41	39	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.435	0.008
O2	1.387	-0.667	-0.001
N3	-0.478	0.656	-0.034
C4	-1.428	-0.443	0.008
H5	1.449	1.373	0.029
H6	-0.810	1.602	0.095
H7	-2.366	-0.129	-0.458
H8	-1.009	-1.282	-0.551
H9	-1.628	-0.774	1.035

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2211	1.3591	2.4529	1.1061	2.0409	3.3102	2.6008	2.9534
O2	1.2211		2.2868	2.8237	2.0414	3.1598	3.8188	2.5340	3.1899
N3	1.3591	2.2868		1.4530	2.0569	1.0107	2.0880	2.0748	2.1242
C4	2.4529	2.8237	1.4530		3.4019	2.1375	1.0938	1.0919	1.0975
H5	1.1061	2.0414	2.0569	3.4019		2.2715	4.1286	3.6643	3.8848
H6	2.0409	3.1598	1.0107	2.1375	2.2715		2.3917	2.9619	2.6831
H7	3.3102	3.8188	2.0880	1.0938	4.1286	2.3917		1.7834	1.7863
H8	2.6008	2.5340	2.0748	1.0919	3.6643	2.9619	1.7834		1.7765
H9	2.9534	3.1899	2.1242	1.0975	3.8848	2.6831	1.7863	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.411	C1	N3	H6	118.167
O2	C1	N3	124.744	O2	C1	H5	122.540
N3	C1	H5	112.705	N3	C4	H7	109.330
N3	C4	H8	108.394	N3	C4	H9	112.030
C4	N3	H6	119.276	H7	C4	H8	109.361
H7	C4	H9	109.217	H8	C4	H9	108.469

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

using model chemistry: CCSD=FULL/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)