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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	-208.751342
Energy at 298.15K
HF Energy	-208.032626
Nuclear repulsion energy	118.962080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3631	3497
2	A'	3139	3024
3	A'	3046	2934
4	A'	2979	2870
5	A'	1779	1713
6	A'	1552	1495
7	A'	1497	1442
8	A'	1490	1435
9	A'	1415	1363
10	A'	1303	1255
11	A'	1174	1131
12	A'	1017	979
13	A'	610	588
14	A'	341	329
15	A"	3111	2997
16	A"	1490	1435
17	A"	1165	1122
18	A"	1021	984
19	A"	536	516
20	A"	178	172
21	A"	88i	85i

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.756	0.000
O2	1.411	-1.228	0.000
N3	0.000	0.575	0.000
C4	-1.345	1.126	0.000
H5	-0.625	-1.380	0.000
H6	0.794	1.199	0.000
H7	-2.057	0.298	0.000
H8	-1.527	1.733	0.891
H9	-1.527	1.733	-0.891

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2192	1.3624	2.4913	1.1050	2.0206	2.5699	3.2063	3.2063
O2	1.2192		2.2902	3.6247	2.0421	2.5050	3.7888	4.2654	4.2654
N3	1.3624	2.2902		1.4532	2.0529	1.0102	2.0754	2.1129	2.1129
C4	2.4913	3.6247	1.4532		2.6073	2.1405	1.0921	1.0934	1.0934
H5	1.1050	2.0421	2.0529	2.6073		2.9443	2.2054	3.3610	3.3610
H6	2.0206	2.5050	1.0102	2.1405	2.9443		2.9903	2.5427	2.5427
H7	2.5699	3.7888	2.0754	1.0921	2.2054	2.9903		1.7706	1.7706
H8	3.2063	4.2654	2.1129	1.0934	3.3610	2.5427	1.7706		1.7825
H9	3.2063	4.2654	2.1129	1.0934	3.3610	2.5427	1.7706	1.7825

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

using model chemistry: QCISD(T)/TZVP

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	124.426	C1	N3	H6	115.993
O2	C1	N3	124.935	O2	C1	H5	122.874
N3	C1	H5	112.191	N3	C4	H7	108.413
N3	C4	H8	111.350	N3	C4	H9	111.350
C4	N3	H6	119.581	H7	C4	H8	108.216
H7	C4	H9	108.216	H8	C4	H9	109.190

	hartrees
Energy at 0K	-208.753830
Energy at 298.15K	-208.759884
HF Energy	-208.034163
Nuclear repulsion energy	121.383012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3648	3514
2	A	3166	3050
3	A	3129	3014
4	A	3050	2938
5	A	2992	2882
6	A	1769	1704
7	A	1550	1493
8	A	1515	1459
9	A	1497	1442
10	A	1476	1422
11	A	1439	1386
12	A	1234	1189
13	A	1180	1136
14	A	1162	1119
15	A	1010	973
16	A	968	932
17	A	776	747
18	A	494	476
19	A	291	280
20	A	265	255
21	A	97	93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.864	0.436	0.015
O2	-1.380	-0.670	-0.003
N3	0.479	0.664	-0.070
C4	1.422	-0.445	0.017
H5	-1.449	1.370	0.067
H6	0.801	1.589	0.167
H7	1.103	-1.233	-0.665
H8	2.410	-0.091	-0.278
H9	1.470	-0.863	1.028

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2200	1.3646	2.4497	1.1037	2.0308	2.6679	3.3291	2.8558
O2	1.2200		2.2886	2.8110	2.0418	3.1443	2.6312	3.8441	3.0361
N3	1.3646	2.2886		1.4584	2.0581	1.0083	2.0840	2.0840	2.1253
C4	2.4497	2.8110	1.4584		3.3974	2.1328	1.0899	1.0906	1.0948
H5	1.1037	2.0418	2.0581	3.3974		2.2629	3.7186	4.1412	3.7986
H6	2.0308	3.1443	1.0083	2.1328	2.2629		2.9585	2.3691	2.6837
H7	2.6679	2.6312	2.0840	1.0899	3.7186	2.9585		1.7786	1.7712
H8	3.3291	3.8441	2.0840	1.0906	4.1412	2.3691	1.7786		1.7851
H9	2.8558	3.0361	2.1253	1.0948	3.7986	2.6837	1.7712	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.365	C1	N3	H6	116.912
O2	C1	N3	124.529	O2	C1	H5	122.886
N3	C1	H5	112.550	N3	C4	H7	108.872
N3	C4	H8	108.829	N3	C4	H9	111.905
C4	N3	H6	118.547	H7	C4	H8	109.319
H7	C4	H9	108.340	H8	C4	H9	109.541

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

using model chemistry: QCISD(T)/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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