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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	-169.820967
Energy at 298.15K	-169.824980
HF Energy	-169.610348
Nuclear repulsion energy	70.935527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3689	78.80
2	A'	3550	3393	8.87
3	A'	3069	2933	58.13
4	A'	1755	1678	181.79
5	A'	1427	1364	13.59
6	A'	1337	1278	162.12
7	A'	1197	1144	45.49
8	A'	1062	1015	212.74
9	A'	620	592	1.31
10	A"	1048	1002	3.05
11	A"	835	798	61.23
12	A"	409	390	65.01

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.002	-0.535
N3	1.197	-0.013
H4	-0.339	1.411
H5	-1.845	-0.076
H6	1.820	0.786

	C1	O2	N3	H4	H5	H6
C1		1.3529	1.2580	1.0906	1.8994	1.8657
O2	1.3529		2.2596	2.0556	0.9603	3.1154
N3	1.2580	2.2596		2.0946	3.0427	1.0133
H4	1.0906	2.0556	2.0946		2.1164	2.2475
H5	1.8994	0.9603	3.0427	2.1164		3.7650
H6	1.8657	3.1154	1.0133	2.2475	3.7650

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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	109.219	C1	N3	H6	109.988
O2	C1	N3	119.826	O2	C1	H4	114.111
N3	C1	H4	126.063

	hartrees
Energy at 0K	-169.824708
Energy at 298.15K	-169.828810
HF Energy	-169.613764
Nuclear repulsion energy	70.880810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3621	37.80
2	A'	3464	3311	6.55
3	A'	3194	3053	10.52
4	A'	1723	1646	249.42
5	A'	1419	1357	1.24
6	A'	1357	1297	33.46
7	A'	1128	1078	255.85
8	A'	1085	1037	52.79
9	A'	592	566	32.55
10	A"	1084	1036	64.16
11	A"	857	819	52.77
12	A"	525	501	70.27

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.099	-0.354
N3	1.221	0.125
H4	-0.301	1.479
H5	-0.821	-1.278
H6	1.365	-0.884

	C1	O2	N3	H4	H5	H6
C1		1.3558	1.2611	1.0822	1.9042	1.9017
O2	1.3558		2.3689	1.9994	0.9649	2.5203
N3	1.2611	2.3689		2.0378	2.4777	1.0193
H4	1.0822	1.9994	2.0378		2.8060	2.8919
H5	1.9042	0.9649	2.4777	2.8060		2.2212
H6	1.9017	2.5203	1.0193	2.8919	2.2212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.117	C1	N3	H6	112.585
O2	C1	N3	129.679	O2	C1	H4	109.683
N3	C1	H4	120.638