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	hartrees
Energy at 0K	-151.114240
Energy at 298.15K	-151.116715
HF Energy	-151.114240
Nuclear repulsion energy	61.854939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3163	0.64
2	A'	3400	3009	12.07
3	A'	3256	2881	15.44
4	A'	1586	1404	2.20
5	A'	1501	1329	1.79
6	A'	1340	1186	8.49
7	A'	1098	972	4.59
8	A'	1033	914	0.66
9	A'	489	433	4.38
10	A"	955	845	1.59
11	A"	745	660	25.06
12	A"	482	427	3.24

Atom	x (Å)	y (Å)
C1	0.000	0.430
H2	0.254	1.520
C3	1.106	-0.463
O4	-1.247	0.040
H5	2.139	-0.092
H6	0.952	-1.550

	C1	H2	C3	O4	H5	H6
C1		1.1195	1.4214	1.3068	2.2014	2.1974
H2	1.1195		2.1588	2.1081	2.4805	3.1491
C3	1.4214	2.1588		2.4063	1.0974	1.0977
O4	1.3068	2.1081	2.4063		3.3884	2.7145
H5	2.2014	2.4805	1.0974	3.3884		1.8794
H6	2.1974	3.1491	1.0977	2.7145	1.8794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.311	C1	C3	H6	120.912
H2	C1	C3	115.834	H2	C1	O4	120.455
C3	C1	O4	123.711	H5	C3	H6	117.777

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

using model chemistry: B3PW91/STO-3G

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	0.022
2	H	0.066
3	C	-0.131
4	O	-0.143
5	H	0.091
6	H	0.095

	x	y	z	Total
	1.716	0.029	0.000	1.717
CHELPG
AIM
ESP

	x	y	z
x	3.044	-0.262	0.000
y	-0.262	1.981	0.000
z	0.000	0.000	0.619

<r²>	42.556
(<r²>)^1/2	6.523

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

using model chemistry: B3PW91/STO-3G

States and conformations

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