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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	-208.655978
Energy at 298.15K
HF Energy	-207.975214
Nuclear repulsion energy	118.386298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3625	3455
2	A'	3142	2995
3	A'	3037	2894
4	A'	2949	2810
5	A'	1820	1734
6	A'	1527	1455
7	A'	1485	1415
8	A'	1458	1390
9	A'	1391	1325
10	A'	1299	1238
11	A'	1174	1119
12	A'	1009	962
13	A'	608	579
14	A'	339	323
15	A"	3105	2960
16	A"	1475	1405
17	A"	1146	1092
18	A"	1037	988
19	A"	578	551
20	A"	197	188
21	A"	37i	36i

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.762	0.000
O2	1.413	-1.239	0.000
N3	0.000	0.579	0.000
C4	-1.343	1.134	0.000
H5	-0.647	-1.380	0.000
H6	0.803	1.204	0.000
H7	-2.067	0.299	0.000
H8	-1.532	1.751	0.899
H9	-1.532	1.751	-0.899

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2214	1.3713	2.5007	1.1215	2.0317	2.5833	3.2307	3.2307
O2	1.2214		2.3022	3.6363	2.0646	2.5175	3.8045	4.2921	4.2921
N3	1.3713	2.3022		1.4530	2.0632	1.0178	2.0859	2.1284	2.1284
C4	2.5007	3.6363	1.4530		2.6084	2.1475	1.1049	1.1070	1.1070
H5	1.1215	2.0646	2.0632	2.6084		2.9632	2.1991	3.3760	3.3760
H6	2.0317	2.5175	1.0178	2.1475	2.9632		3.0096	2.5619	2.5619
H7	2.5833	3.8045	2.0859	1.1049	2.1991	3.0096		1.7897	1.7897
H8	3.2307	4.2921	2.1284	1.1070	3.3760	2.5619	1.7897		1.7980
H9	3.2307	4.2921	2.1284	1.1070	3.3760	2.5619	1.7897	1.7980

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

using model chemistry: QCISD(T)/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.588	C1	N3	H6	115.728
O2	C1	N3	125.144	O2	C1	H5	123.527
N3	C1	H5	111.330	N3	C4	H7	108.499
N3	C4	H8	111.780	N3	C4	H9	111.780
C4	N3	H6	119.684	H7	C4	H8	108.019
H7	C4	H9	108.019	H8	C4	H9	108.606

	hartrees
Energy at 0K	-208.658001
Energy at 298.15K	-208.663853
HF Energy	-207.976955
Nuclear repulsion energy	120.578682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3653	3482
2	A	3179	3030
3	A	3113	2967
4	A	3043	2901
5	A	2968	2829
6	A	1803	1718
7	A	1558	1485
8	A	1493	1423
9	A	1490	1420
10	A	1429	1362
11	A	1415	1348
12	A	1223	1166
13	A	1152	1098
14	A	1150	1096
15	A	1017	969
16	A	975	929
17	A	761	725
18	A	507	483
19	A	302	287
20	A	195	186
21	A	36	34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	0.432	0.000
O2	-1.412	-0.664	-0.000
N3	0.484	0.651	-0.000
C4	1.449	-0.441	0.000
H5	-1.438	1.397	0.001
H6	0.811	1.612	0.001
H7	0.873	-1.380	-0.000
H8	2.092	-0.410	-0.900
H9	2.091	-0.410	0.901

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2235	1.3712	2.4779	1.1192	2.0529	2.5140	3.2081	3.2078
O2	1.2235		2.3074	2.8699	2.0612	3.1812	2.3940	3.6264	3.6262
N3	1.3712	2.3074		1.4572	2.0615	1.0147	2.0676	2.1264	2.1266
C4	2.4779	2.8699	1.4572		3.4223	2.1492	1.1020	1.1066	1.1065
H5	1.1192	2.0612	2.0615	3.4223		2.2590	3.6122	4.0665	4.0660
H6	2.0529	3.1812	1.0147	2.1492	2.2590		2.9919	2.5576	2.5570
H7	2.5140	2.3940	2.0676	1.1020	3.6122	2.9919		1.7988	1.7991
H8	3.2081	3.6264	2.1264	1.1066	4.0665	2.5576	1.7988		1.8011
H9	3.2078	3.6262	2.1266	1.1065	4.0660	2.5570	1.7991	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	122.319	C1	N3	H6	117.958
O2	C1	N3	125.471	O2	C1	H5	123.189
N3	C1	H5	111.340	N3	C4	H7	106.963
N3	C4	H8	111.341	N3	C4	H9	111.362
C4	N3	H6	119.722	H7	C4	H8	109.071
H7	C4	H9	109.100	H8	C4	H9	108.943

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

using model chemistry: QCISD(T)/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)