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	hartrees
Energy at 0K	-169.876734
Energy at 298.15K	-169.880761
HF Energy	-169.876734
Nuclear repulsion energy	71.173627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3933	3933	91.91
2	A'	3582	3582	14.67
3	A'	3055	3055	47.66
4	A'	1779	1779	238.77
5	A'	1422	1422	17.55
6	A'	1338	1338	178.08
7	A'	1201	1201	33.16
8	A'	1074	1074	210.87
9	A'	625	625	1.25
10	A"	1046	1046	2.81
11	A"	837	837	65.22
12	A"	419	419	68.52

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.528
N3	1.192	-0.016
H4	-0.332	1.415
H5	-1.845	-0.081
H6	1.824	0.777

	C1	O2	N3	H4	H5	H6
C1		1.3445	1.2538	1.0949	1.8998	1.8680
O2	1.3445		2.2504	2.0544	0.9571	3.1096
N3	1.2538	2.2504		2.0908	3.0382	1.0135
H4	1.0949	2.0544	2.0908		2.1277	2.2480
H5	1.8998	0.9571	3.0382	2.1277		3.7676
H6	1.8680	3.1096	1.0135	2.2480	3.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.131	C1	N3	H6	110.504
O2	C1	N3	119.980	O2	C1	H4	114.356
N3	C1	H4	125.664

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.610
2	O	-0.452
3	N	-0.742
4	H	0.152
5	H	0.237
6	H	0.196

	x	y	z	Total
	-2.140	3.186	0.000	3.838
CHELPG
AIM
ESP

	x	y	z
x	5.428	-0.027	0.000
y	-0.027	3.742	0.000
z	0.000	0.000	2.872

<r²>	41.124
(<r²>)^1/2	6.413