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	hartrees
Energy at 0K	-28.977558
Energy at 298.15K	-28.980255
HF Energy	-28.977558
Nuclear repulsion energy	34.113534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3156	11.21
2	A'	3106	3027	5.70
3	A'	3005	2928	79.99
4	A'	1469	1431	11.79
5	A'	1433	1397	0.16
6	A'	1311	1278	13.77
7	A'	1156	1126	13.69
8	A'	982	957	3.33
9	A'	492	480	11.65
10	A"	965	940	0.20
11	A"	807	787	59.16
12	A"	482	469	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.440
H2	0.220	1.520
C3	1.099	-0.477
O4	-1.230	0.046
H5	2.127	-0.119
H6	0.902	-1.547

	C1	H2	C3	O4	H5	H6
C1		1.1024	1.4308	1.2917	2.1996	2.1821
H2	1.1024		2.1812	2.0679	2.5147	3.1419
C3	1.4308	2.1812		2.3871	1.0889	1.0886
O4	1.2917	2.0679	2.3871		3.3618	2.6618
H5	2.1996	2.5147	1.0889	3.3618		1.8819
H6	2.1821	3.1419	1.0886	2.6618	1.8819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.011	C1	C3	H6	119.399
H2	C1	C3	118.295	H2	C1	O4	119.271
C3	C1	O4	122.435	H5	C3	H6	119.590

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

using model chemistry: B3LYP/CEP-121G

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	-0.039
2	H	0.097
3	C	-0.205
4	O	-0.162
5	H	0.151
6	H	0.158

	x	y	z	Total
	3.239	0.222	0.000	3.247
CHELPG
AIM
ESP

	x	y	z
x	5.480	-0.328	0.000
y	-0.328	3.882	0.000
z	0.000	0.000	1.990

<r²>	37.109
(<r²>)^1/2	6.092

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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