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

	hartrees
Energy at 0K	-169.574381
Energy at 298.15K	-169.578332
HF Energy	-169.460594
Nuclear repulsion energy	69.684362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3686	35.64
2	A'	3498	3498	4.23
3	A'	3084	3084	63.03
4	A'	1751	1751	139.72
5	A'	1441	1441	11.17
6	A'	1293	1293	140.91
7	A'	1174	1174	52.35
8	A'	1000	1000	286.95
9	A'	615	615	2.55
10	A"	1059	1059	5.56
11	A"	839	839	85.70
12	A"	374	374	105.31

Atom	x (Å)	y (Å)
C1	0.000	0.395
O2	-1.015	-0.550
N3	1.211	-0.003
H4	-0.353	1.431
H5	-1.897	-0.133
H6	1.894	0.758

	C1	O2	N3	H4	H5	H6
C1		1.3871	1.2749	1.0949	1.9690	1.9286
O2	1.3871		2.2926	2.0892	0.9752	3.1900
N3	1.2749	2.2926		2.1224	3.1107	1.0227
H4	1.0949	2.0892	2.1224		2.1978	2.3459
H5	1.9690	0.9752	3.1107	2.1978		3.8943
H6	1.9286	3.1900	1.0227	2.3459	3.8943

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=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	111.732	C1	N3	H6	113.699
O2	C1	N3	118.852	O2	C1	H4	114.132
N3	C1	H4	127.016

	hartrees
Energy at 0K	-169.581446
Energy at 298.15K	-169.585488
HF Energy	-169.466941
Nuclear repulsion energy	69.316795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3618	13.82
2	A'	3425	3425	11.11
3	A'	3282	3282	8.44
4	A'	1684	1684	174.01
5	A'	1434	1434	0.03
6	A'	1308	1308	19.03
7	A'	1102	1102	268.52
8	A'	1013	1013	131.65
9	A'	563	563	34.82
10	A"	1092	1092	98.54
11	A"	844	844	58.36
12	A"	513	513	137.30

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.123	-0.383
N3	1.246	0.155
H4	-0.329	1.478
H5	-0.891	-1.335
H6	1.484	-0.845

	C1	O2	N3	H4	H5	H6
C1		1.3968	1.2795	1.0814	1.9929	1.9684
O2	1.3968		2.4288	2.0232	0.9803	2.6480
N3	1.2795	2.4288		2.0564	2.6044	1.0282
H4	1.0814	2.0232	2.0564		2.8687	2.9469
H5	1.9929	0.9803	2.6044	2.8687		2.4248
H6	1.9684	2.6480	1.0282	2.9469	2.4248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.768	C1	N3	H6	116.654
O2	C1	N3	130.284	O2	C1	H4	108.789
N3	C1	H4	120.927