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	hartrees
Energy at 0K	-152.989506
Energy at 298.15K	-152.992075
HF Energy	-152.989506
Nuclear repulsion energy	63.030911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3168	4.45
2	A'	3093	3050	2.71
3	A'	2856	2817	107.43
4	A'	1551	1530	40.11
5	A'	1437	1418	9.08
6	A'	1363	1345	7.40
7	A'	1140	1124	15.25
8	A'	949	936	2.91
9	A'	485	478	10.99
10	A"	939	926	1.27
11	A"	713	703	34.28
12	A"	413	408	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.431
H2	0.301	1.509
C3	1.066	-0.524
O4	-1.204	0.107
H5	2.114	-0.211
H6	0.825	-1.591

	C1	H2	C3	O4	H5	H6
C1		1.1191	1.4316	1.2474	2.2095	2.1842
H2	1.1191		2.1728	2.0574	2.4994	3.1443
C3	1.4316	2.1728		2.3565	1.0940	1.0935
O4	1.2474	2.0574	2.3565		3.3337	2.6462
H5	2.2095	2.4994	1.0940	3.3337		1.8882
H6	2.1842	3.1443	1.0935	2.6462	1.8882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.477	C1	C3	H6	119.166
H2	C1	C3	116.285	H2	C1	O4	120.672
C3	C1	O4	123.043	H5	C3	H6	119.357

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

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	0.223
2	H	0.079
3	C	-0.219
4	O	-0.367
5	H	0.134
6	H	0.150

	x	y	z	Total
	2.678	-0.088	0.000	2.679
CHELPG
AIM
ESP

	x	y	z
x	4.983	-0.356	0.000
y	-0.356	3.866	0.000
z	0.000	0.000	1.645

<r²>	42.394
(<r²>)^1/2	6.511

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

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

States and conformations

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