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	hartrees
Energy at 0K	-169.625589
Energy at 298.15K	-169.629475
HF Energy	-169.625589
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3643	56.87
2	A'	3179	3136	6.25
3	A'	3045	3004	6.85
4	A'	1656	1634	5.17
5	A'	1412	1392	15.21
6	A'	1315	1297	84.17
7	A'	1146	1130	12.82
8	A'	913	900	113.67
9	A'	515	508	6.03
10	A"	904	892	33.78
11	A"	777	767	12.05
12	A"	451	445	120.02

Atom	x (Å)	y (Å)
C1	1.147	-0.039
N2	0.000	0.541
O3	-1.044	-0.402
H4	1.276	-1.131
H5	2.020	0.619
H6	-1.830	0.177

	C1	N2	O3	H4	H5	H6
C1		1.2858	2.2209	1.0993	1.0929	2.9852
N2	1.2858		1.4063	2.1032	2.0214	1.8658
O3	2.2209	1.4063		2.4317	3.2292	0.9762
H4	1.0993	2.1032	2.4317		1.9015	3.3701
H5	1.0929	2.0214	3.2292	1.9015		3.8751
H6	2.9852	1.8658	0.9762	3.3701	3.8751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.095	N2	C1	H4	123.539
N2	C1	H5	116.143	N2	O3	H6	101.564
H4	C1	H5	120.318

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBEPBE/6-31G**

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	-0.072
2	N	-0.129
3	O	-0.389
4	H	0.122
5	H	0.135
6	H	0.333

	x	y	z	Total
	-0.039	-0.048	0.000	0.062
CHELPG
AIM
ESP

	x	y	z
x	5.420	-0.156	0.000
y	-0.156	2.987	0.000
z	0.000	0.000	1.509

<r²>	40.954
(<r²>)^1/2	6.399

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)