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	hartrees
Energy at 0K	-153.236834
Energy at 298.15K	-153.239509
HF Energy	-153.236834
Nuclear repulsion energy	63.691853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3146	2.50
2	A'	3141	3039	2.10
3	A'	2941	2845	80.49
4	A'	1544	1494	41.92
5	A'	1475	1427	11.27
6	A'	1398	1352	14.45
7	A'	1162	1124	21.33
8	A'	980	948	3.37
9	A'	507	491	12.24
10	A"	983	951	0.44
11	A"	768	743	35.62
12	A"	447	432	0.34

Atom	x (Å)	y (Å)
C1	0.000	0.428
H2	0.271	1.495
C3	1.058	-0.515
O4	-1.192	0.099
H5	2.092	-0.199
H6	0.826	-1.570

	C1	H2	C3	O4	H5	H6
C1		1.1007	1.4173	1.2370	2.1844	2.1625
H2	1.1007		2.1581	2.0229	2.4869	3.1151
C3	1.4173	2.1581		2.3326	1.0815	1.0809
O4	1.2370	2.0229	2.3326		3.2982	2.6191
H5	2.1844	2.4869	1.0815	3.2982		1.8669
H6	2.1625	3.1151	1.0809	2.6191	1.8669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.311	C1	C3	H6	119.301
H2	C1	C3	117.427	H2	C1	O4	119.722
C3	C1	O4	122.851	H5	C3	H6	119.389

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.012
2	H	0.470
3	C	-0.605
4	O	-0.548
5	H	0.310
6	H	0.384

	x	y	z	Total
	3.021	0.002	0.000	3.021
CHELPG
AIM
ESP

	x	y	z
x	5.899	-0.364	0.000
y	-0.364	4.621	0.000
z	0.000	0.000	3.224

<r²>	42.160
(<r²>)^1/2	6.493

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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