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	hartrees
Energy at 0K	-153.110569
Energy at 298.15K	-153.113216
HF Energy	-153.110569
Nuclear repulsion energy	63.482952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3154	4.04
2	A'	3182	3045	2.50
3	A'	2974	2845	100.03
4	A'	1596	1527	36.65
5	A'	1492	1428	10.79
6	A'	1416	1355	8.74
7	A'	1171	1120	21.08
8	A'	984	941	2.53
9	A'	503	481	12.35
10	A"	976	934	1.11
11	A"	746	714	41.03
12	A"	451	431	0.24

Atom	x (Å)	y (Å)
C1	0.000	0.429
H2	0.296	1.497
C3	1.057	-0.528
O4	-1.194	0.113
H5	2.099	-0.221
H6	0.816	-1.586

	C1	H2	C3	O4	H5	H6
C1		1.1083	1.4260	1.2356	2.1979	2.1741
H2	1.1083		2.1635	2.0340	2.4914	3.1270
C3	1.4260	2.1635		2.3411	1.0862	1.0858
O4	1.2356	2.0340	2.3411		3.3107	2.6318
H5	2.1979	2.4914	1.0862	3.3107		1.8739
H6	2.1741	3.1270	1.0858	2.6318	1.8739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.472	C1	C3	H6	119.274
H2	C1	C3	116.670	H2	C1	O4	120.309
C3	C1	O4	123.022	H5	C3	H6	119.254

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

using model chemistry: B3PW91/6-31G*

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	0.204
2	H	0.134
3	C	-0.343
4	O	-0.392
5	H	0.189
6	H	0.207

	x	y	z	Total
	2.823	-0.041	0.000	2.824
CHELPG
AIM
ESP

	x	y	z
x	4.798	-0.327	0.000
y	-0.327	3.664	0.000
z	0.000	0.000	1.586

<r²>	41.942
(<r²>)^1/2	6.476

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

using model chemistry: B3PW91/6-31G*

States and conformations

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