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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.406189
Energy at 298.15K	-169.410143
HF Energy	-168.892723
Nuclear repulsion energy	70.263155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3760	3615
2	A'	3487	3353
3	A'	3063	2945
4	A'	1760	1692
5	A'	1452	1397
6	A'	1358	1305
7	A'	1219	1173
8	A'	1076	1034
9	A'	610	586
10	A"	1028	988
11	A"	839	807
12	A"	371	356

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.010	-0.534
N3	1.207	-0.025
H4	-0.338	1.431
H5	-1.860	-0.060
H6	1.834	0.785

	C1	O2	N3	H4	H5	H6
C1		1.3643	1.2737	1.1010	1.9116	1.8773
O2	1.3643		2.2747	2.0768	0.9725	3.1351
N3	1.2737	2.2747		2.1222	3.0664	1.0244
H4	1.1010	2.0768	2.1222		2.1305	2.2652
H5	1.9116	0.9725	3.0664	2.1305		3.7887
H6	1.8773	3.1351	1.0244	2.2652	3.7887

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)

	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	O2	H5	108.612	C1	N3	H6	109.066
O2	C1	N3	119.108	O2	C1	H4	114.365
N3	C1	H4	126.527

	hartrees
Energy at 0K	-169.417263
Energy at 298.15K	-169.421413
HF Energy	-168.904372
Nuclear repulsion energy	70.619874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3660	3520
2	A'	3498	3364
3	A'	3151	3030
4	A'	1733	1667
5	A'	1423	1368
6	A'	1401	1347
7	A'	1213	1166
8	A'	1086	1044
9	A'	585	562
10	A"	1041	1001
11	A"	841	809
12	A"	640	616

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.121	-0.337
N3	1.165	-0.100
H4	-0.266	1.487
H5	-0.806	-1.266
H6	1.883	0.630

	C1	O2	N3	H4	H5	H6
C1		1.3551	1.2774	1.0951	1.8728	1.8940
O2	1.3551		2.2979	2.0145	0.9806	3.1554
N3	1.2774	2.2979		2.1362	2.2902	1.0237
H4	1.0951	2.0145	2.1362		2.8053	2.3130
H5	1.8728	0.9806	2.2902	2.8053		3.2901
H6	1.8940	3.1554	1.0237	2.3130	3.2901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.486	C1	N3	H6	110.307
O2	C1	N3	121.575	O2	C1	H4	110.158
N3	C1	H4	128.267

	hartrees
Energy at 0K	-169.412037
Energy at 298.15K	-169.416111
HF Energy	-168.898041
Nuclear repulsion energy	70.113826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3689	3547
2	A'	3404	3273
3	A'	3217	3094
4	A'	1724	1658
5	A'	1430	1375
6	A'	1383	1330
7	A'	1142	1098
8	A'	1090	1048
9	A'	586	563
10	A"	1079	1037
11	A"	840	808
12	A"	522	502

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.113	-0.355
N3	1.237	0.127
H4	-0.301	1.489
H5	-0.828	-1.290
H6	1.373	-0.894

	C1	O2	N3	H4	H5	H6
C1		1.3688	1.2767	1.0904	1.9195	1.9155
O2	1.3688		2.3997	2.0151	0.9776	2.5441
N3	1.2767	2.3997		2.0551	2.5053	1.0303
H4	1.0904	2.0151	2.0551		2.8290	2.9128
H5	1.9195	0.9776	2.5053	2.8290		2.2368
H6	1.9155	2.5441	1.0303	2.9128	2.2368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.638	C1	N3	H6	111.811
O2	C1	N3	130.170	O2	C1	H4	109.537
N3	C1	H4	120.293