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	hartrees
Energy at 0K	-169.891805
Energy at 298.15K	-169.895833
HF Energy	-169.891805
Nuclear repulsion energy	71.198385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3919	3919	86.30
2	A'	3576	3576	11.95
3	A'	3053	3053	51.42
4	A'	1783	1783	224.36
5	A'	1424	1424	19.75
6	A'	1340	1340	172.82
7	A'	1206	1206	34.91
8	A'	1077	1077	211.51
9	A'	627	627	1.21
10	A"	1049	1049	3.60
11	A"	840	840	63.56
12	A"	417	417	67.32

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.530
N3	1.192	-0.014
H4	-0.334	1.413
H5	-1.843	-0.081
H6	1.820	0.780

	C1	O2	N3	H4	H5	H6
C1		1.3449	1.2529	1.0944	1.8976	1.8652
O2	1.3449		2.2508	2.0537	0.9561	3.1080
N3	1.2529	2.2508		2.0895	3.0359	1.0121
H4	1.0944	2.0537	2.0895		2.1240	2.2448
H5	1.8976	0.9561	3.0359	2.1240		3.7627
H6	1.8652	3.1080	1.0121	2.2448	3.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.966	C1	N3	H6	110.428
O2	C1	N3	120.050	O2	C1	H4	114.296
N3	C1	H4	125.654

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

	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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Number	Element	Mulliken
1	C	0.332
2	O	-0.316
3	N	-0.325
4	H	-0.066
5	H	0.236
6	H	0.138

	x	y	z	Total
	-2.128	3.125	0.000	3.781
CHELPG
AIM
ESP

	x	y	z
x	5.261	-0.022	0.000
y	-0.022	3.570	0.000
z	0.000	0.000	2.573

<r²>	40.982
(<r²>)^1/2	6.402