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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^'

	hartrees
Energy at 0K	-169.723002
Energy at 298.15K	-169.727020
HF Energy	-168.986294
Nuclear repulsion energy	71.108762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3715	98.60
2	A'	3581	3427	16.53
3	A'	3115	2982	41.34
4	A'	1752	1677	180.77
5	A'	1422	1361	9.45
6	A'	1336	1279	165.99
7	A'	1197	1146	29.86
8	A'	1069	1023	212.44
9	A'	621	594	1.49
10	A"	1043	998	2.19
11	A"	841	804	63.14
12	A"	414	397	66.87

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.001	-0.527
N3	1.194	-0.023
H4	-0.328	1.412
H5	-1.839	-0.063
H6	1.814	0.777

	C1	O2	N3	H4	H5	H6
C1		1.3472	1.2587	1.0879	1.8905	1.8575
O2	1.3472		2.2520	2.0524	0.9580	3.1014
N3	1.2587	2.2520		2.0922	3.0334	1.0112
H4	1.0879	2.0524	2.0922		2.1116	2.2342
H5	1.8905	0.9580	3.0334	2.1116		3.7478
H6	1.8575	3.1014	1.0112	2.2342	3.7478

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/cc-pVQZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

	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	109.019	C1	N3	H6	109.347
O2	C1	N3	119.544	O2	C1	H4	114.464
N3	C1	H4	125.992

	hartrees
Energy at 0K	-169.731795
Energy at 298.15K	-169.735961
HF Energy	-168.995459
Nuclear repulsion energy	71.449349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3611	70.67
2	A'	3584	3430	15.93
3	A'	3187	3050	20.40
4	A'	1727	1653	243.47
5	A'	1402	1341	17.66
6	A'	1382	1323	3.34
7	A'	1194	1142	110.46
8	A'	1079	1032	172.50
9	A'	593	567	50.40
10	A"	1061	1015	1.05
11	A"	843	807	31.81
12	A"	632	605	166.52

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.109	-0.333
N3	1.153	-0.098
H4	-0.250	1.471
H5	-0.809	-1.251
H6	1.861	0.623

	C1	O2	N3	H4	H5	H6
C1		1.3386	1.2625	1.0831	1.8535	1.8728
O2	1.3386		2.2740	1.9977	0.9656	3.1204
N3	1.2625	2.2740		2.1042	2.2755	1.0109
H4	1.0831	1.9977	2.1042		2.7783	2.2750
H5	1.8535	0.9656	2.2755	2.7783		3.2622
H6	1.8728	3.1204	1.0109	2.2750	3.2622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.961	C1	N3	H6	110.443
O2	C1	N3	121.879	O2	C1	H4	110.721
N3	C1	H4	127.399