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	hartrees
Energy at 0K	-153.171535
Energy at 298.15K	-153.174193
HF Energy	-153.171535
Nuclear repulsion energy	63.417929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3154	4.90
2	A'	3173	3047	2.51
3	A'	2966	2848	98.44
4	A'	1571	1509	31.03
5	A'	1496	1436	9.60
6	A'	1416	1359	10.06
7	A'	1168	1122	20.14
8	A'	985	946	3.14
9	A'	505	485	12.41
10	A"	977	938	1.20
11	A"	752	722	36.30
12	A"	459	441	0.25

Atom	x (Å)	y (Å)
C1	0.000	0.429
H2	0.292	1.498
C3	1.060	-0.523
O4	-1.197	0.108
H5	2.100	-0.213
H6	0.823	-1.583

	C1	H2	C3	O4	H5	H6
C1		1.1079	1.4252	1.2393	2.1963	2.1739
H2	1.1079		2.1625	2.0369	2.4894	3.1263
C3	1.4252	2.1625		2.3435	1.0860	1.0856
O4	1.2393	2.0369	2.3435		3.3129	2.6342
H5	2.1963	2.4894	1.0860	3.3129		1.8734
H6	2.1739	3.1263	1.0856	2.6342	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.413	C1	C3	H6	119.344
H2	C1	C3	116.676	H2	C1	O4	120.302
C3	C1	O4	123.022	H5	C3	H6	119.243

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

using model chemistry: B3LYP/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	0.224
2	H	0.111
3	C	-0.295
4	O	-0.389
5	H	0.166
6	H	0.183

	x	y	z	Total
	2.802	-0.035	0.000	2.802
CHELPG
AIM
ESP

	x	y	z
x	4.823	-0.337	0.000
y	-0.337	3.672	0.000
z	0.000	0.000	1.574

<r²>	42.044
(<r²>)^1/2	6.484

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

using model chemistry: B3LYP/6-31G*

States and conformations

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