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	hartrees
Energy at 0K	-168.674515
Energy at 298.15K	-168.678310
HF Energy	-168.674515
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3201	16.05
2	A'	3168	3020	7.19
3	A'	3053	2911	1.93
4	A'	1579	1506	4.16
5	A'	1423	1357	7.07
6	A'	1290	1230	87.59
7	A'	1133	1080	5.19
8	A'	858	818	74.19
9	A'	486	463	8.09
10	A"	931	888	60.84
11	A"	768	733	8.17
12	A"	393	375	136.50

Atom	x (Å)	y (Å)
C1	1.163	0.005
N2	0.000	0.578
O3	-1.055	-0.472
H4	1.307	-1.082
H5	2.033	0.665
H6	-1.874	0.117

	C1	N2	O3	H4	H5	H6
C1		1.2964	2.2688	1.0960	1.0924	3.0388
N2	1.2964		1.4887	2.1126	2.0350	1.9298
O3	2.2688	1.4887		2.4399	3.2912	1.0087
H4	1.0960	2.1126	2.4399		1.8915	3.3996
H5	1.0924	2.0350	3.2912	1.8915		3.9453
H6	3.0388	1.9298	1.0087	3.3996	3.9453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	108.904	N2	C1	H4	123.812
N2	C1	H5	116.576	N2	O3	H6	99.392
H4	C1	H5	119.612

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBEPBE/3-21G*

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	-0.181
2	N	-0.215
3	O	-0.406
4	H	0.214
5	H	0.225
6	H	0.362

	x	y	z	Total
	0.082	0.051	0.000	0.097
CHELPG
AIM
ESP

	x	y	z
x	5.374	-0.039	0.000
y	-0.039	2.650	0.000
z	0.000	0.000	0.986

<r²>	42.323
(<r²>)^1/2	6.506

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)