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	hartrees
Energy at 0K	-169.699036
Energy at 298.15K	-169.702928
HF Energy	-169.699036
Nuclear repulsion energy	70.407171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3663	77.07
2	A'	3159	3121	4.02
3	A'	3025	2989	8.18
4	A'	1648	1628	8.44
5	A'	1400	1383	17.19
6	A'	1308	1293	77.45
7	A'	1135	1121	11.16
8	A'	891	880	127.00
9	A'	519	513	6.31
10	A"	919	908	34.03
11	A"	775	765	12.00
12	A"	451	446	116.53

Atom	x (Å)	y (Å)
C1	1.150	-0.029
N2	0.000	0.520
O3	-1.047	-0.395
H4	1.295	-1.116
H5	2.013	0.637
H6	-1.835	0.169

	C1	N2	O3	H4	H5	H6
C1		1.2746	2.2275	1.0969	1.0895	2.9921
N2	1.2746		1.3904	2.0865	2.0161	1.8686
O3	2.2275	1.3904		2.4501	3.2289	0.9690
H4	1.0969	2.0865	2.4501		1.8946	3.3832
H5	1.0895	2.0161	3.2289	1.8946		3.8763
H6	2.9921	1.8686	0.9690	3.3832	3.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.337	N2	C1	H4	123.067
N2	C1	H5	116.816	N2	O3	H6	103.292
H4	C1	H5	120.117

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBEPBE/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	-0.115
2	N	-0.090
3	O	-0.201
4	H	0.083
5	H	0.106
6	H	0.216

	x	y	z	Total
	0.107	-0.122	0.000	0.163
CHELPG
AIM
ESP

	x	y	z
x	5.948	-0.105	0.000
y	-0.105	3.600	0.000
z	0.000	0.000	2.542

<r²>	41.139
(<r²>)^1/2	6.414

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)