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	hartrees
Energy at 0K	-153.103342
Energy at 298.15K	-153.106000
HF Energy	-153.103342
Nuclear repulsion energy	63.627730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3135	3.84
2	A'	3187	3026	2.26
3	A'	2991	2839	94.81
4	A'	1588	1508	33.68
5	A'	1495	1419	10.58
6	A'	1414	1343	9.05
7	A'	1176	1117	19.03
8	A'	987	937	2.87
9	A'	500	475	12.36
10	A"	978	928	1.11
11	A"	752	714	39.61
12	A"	461	438	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.429
H2	0.287	1.497
C3	1.056	-0.519
O4	-1.192	0.104
H5	2.096	-0.210
H6	0.817	-1.577

	C1	H2	C3	O4	H5	H6
C1		1.1060	1.4192	1.2355	2.1913	2.1661
H2	1.1060		2.1580	2.0316	2.4876	3.1196
C3	1.4192	2.1580		2.3330	1.0847	1.0844
O4	1.2355	2.0316	2.3330		3.3030	2.6201
H5	2.1913	2.4876	1.0847	3.3030		1.8715
H6	2.1661	3.1196	1.0844	2.6201	1.8715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.542	C1	C3	H6	119.204
H2	C1	C3	116.883	H2	C1	O4	120.271
C3	C1	O4	122.846	H5	C3	H6	119.254

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

using model chemistry: B1B95/6-31G*

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	0.208
2	H	0.127
3	C	-0.326
4	O	-0.390
5	H	0.182
6	H	0.199

	x	y	z	Total
	2.813	-0.032	0.000	2.813
CHELPG
AIM
ESP

	x	y	z
x	4.815	-0.347	0.000
y	-0.347	3.663	0.000
z	0.000	0.000	1.580

<r²>	41.749
(<r²>)^1/2	6.461

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

using model chemistry: B1B95/6-31G*

States and conformations

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