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	hartrees
Energy at 0K	-152.985409
Energy at 298.15K	-152.987977
HF Energy	-152.985409
Nuclear repulsion energy	63.017015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3168	5.29
2	A'	3101	3056	3.15
3	A'	2861	2820	112.39
4	A'	1555	1533	40.88
5	A'	1447	1426	8.85
6	A'	1372	1352	7.42
7	A'	1146	1129	15.57
8	A'	954	940	2.95
9	A'	487	480	10.97
10	A"	938	925	1.42
11	A"	712	702	36.52
12	A"	416	410	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.431
H2	0.301	1.509
C3	1.066	-0.526
O4	-1.205	0.108
H5	2.115	-0.213
H6	0.826	-1.593

	C1	H2	C3	O4	H5	H6
C1		1.1195	1.4322	1.2471	2.2108	2.1863
H2	1.1195		2.1740	2.0563	2.5014	3.1466
C3	1.4322	2.1740		2.3575	1.0946	1.0940
O4	1.2471	2.0563	2.3575		3.3352	2.6497
H5	2.2108	2.5014	1.0946	3.3352		1.8883
H6	2.1863	3.1466	1.0940	2.6497	1.8883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.492	C1	C3	H6	119.255
H2	C1	C3	116.319	H2	C1	O4	120.568
C3	C1	O4	123.114	H5	C3	H6	119.253

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	0.190
2	H	0.115
3	C	-0.306
4	O	-0.361
5	H	0.173
6	H	0.189

	x	y	z	Total
	2.685	-0.092	0.000	2.687
CHELPG
AIM
ESP

	x	y	z
x	4.951	-0.357	0.000
y	-0.357	3.828	0.000
z	0.000	0.000	1.605

<r²>	42.424
(<r²>)^1/2	6.513

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)