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	hartrees
Energy at 0K	-169.751060
Energy at 298.15K	-169.755026
HF Energy	-169.751060
Nuclear repulsion energy	70.445360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3729	57.49
2	A'	3446	3446	7.91
3	A'	2941	2941	68.14
4	A'	1704	1704	187.36
5	A'	1361	1361	11.85
6	A'	1284	1284	154.20
7	A'	1152	1152	31.70
8	A'	1019	1019	219.42
9	A'	600	600	1.86
10	A"	989	989	2.08
11	A"	798	798	66.58
12	A"	420	420	56.33

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.538
N3	1.203	-0.017
H4	-0.348	1.428
H5	-1.856	-0.068
H6	1.838	0.785

	C1	O2	N3	H4	H5	H6
C1		1.3613	1.2661	1.1052	1.9089	1.8824
O2	1.3613		2.2697	2.0729	0.9705	3.1372
N3	1.2661	2.2697		2.1195	3.0588	1.0233
H4	1.1052	2.0729	2.1195		2.1238	2.2787
H5	1.9089	0.9705	3.0588	2.1238		3.7911
H6	1.8824	3.1372	1.0233	2.2787	3.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.732	C1	N3	H6	110.170
O2	C1	N3	119.459	O2	C1	H4	113.963
N3	C1	H4	126.578

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.030
2	O	-0.190
3	N	-0.239
4	H	0.047
5	H	0.197
6	H	0.155

	x	y	z	Total
	-2.028	2.975	0.000	3.600
CHELPG
AIM
ESP

<r²>	41.706
(<r²>)^1/2	6.458