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	hartrees
Energy at 0K	-28.968526
Energy at 298.15K	-28.971173
HF Energy	-28.968526
Nuclear repulsion energy	33.903139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3169	22.62
2	A'	3152	3053	8.25
3	A'	3032	2936	88.95
4	A'	1470	1424	13.54
5	A'	1407	1363	0.26
6	A'	1308	1267	12.28
7	A'	1163	1126	17.09
8	A'	967	936	1.57
9	A'	480	465	11.49
10	A"	945	915	0.19
11	A"	796	771	91.67
12	A"	471	456	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.443
H2	0.238	1.526
C3	1.103	-0.495
O4	-1.236	0.063
H5	2.140	-0.143
H6	0.896	-1.571

	C1	H2	C3	O4	H5	H6
C1		1.1091	1.4477	1.2935	2.2192	2.2038
H2	1.1091		2.1984	2.0771	2.5310	3.1659
C3	1.4477	2.1984		2.4049	1.0957	1.0951
O4	1.2935	2.0771	2.4049		3.3832	2.6865
H5	2.2192	2.5310	1.0957	3.3832		1.8935
H6	2.2038	3.1659	1.0951	2.6865	1.8935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.885	C1	C3	H6	119.511
H2	C1	C3	117.996	H2	C1	O4	119.456
C3	C1	O4	122.548	H5	C3	H6	119.604

All results from a given calculation for CH₂CHO (Vinyloxy radical)

using model chemistry: B3LYP/CEP-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	-0.175
2	H	0.181
3	C	-0.274
4	O	-0.133
5	H	0.193
6	H	0.209

	x	y	z	Total
	3.489	0.252	0.000	3.498
CHELPG
AIM
ESP

	x	y	z
x	5.112	-0.544	0.000
y	-0.544	3.314	0.000
z	0.000	0.000	1.709

<r²>	37.341
(<r²>)^1/2	6.111

All results from a given calculation for CH2CHO (Vinyloxy radical)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂CHO (Vinyloxy radical)