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	hartrees
Energy at 0K	-152.992884
Energy at 298.15K	-152.995542
HF Energy	-152.992884
Nuclear repulsion energy	63.572855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3147	3.08
2	A'	3197	3038	1.96
3	A'	2992	2843	93.95
4	A'	1607	1527	34.38
5	A'	1496	1422	11.80
6	A'	1420	1349	8.32
7	A'	1178	1119	21.13
8	A'	988	939	2.53
9	A'	505	480	12.54
10	A"	982	933	1.03
11	A"	750	713	41.83
12	A"	457	434	0.26

Atom	x (Å)	y (Å)
C1	0.000	0.429
H2	0.296	1.497
C3	1.055	-0.527
O4	-1.192	0.112
H5	2.098	-0.224
H6	0.810	-1.585

	C1	H2	C3	O4	H5	H6
C1		1.1080	1.4244	1.2333	2.1970	2.1712
H2	1.1080		2.1622	2.0327	2.4914	3.1248
C3	1.4244	2.1622		2.3362	1.0858	1.0858
O4	1.2333	2.0327	2.3362		3.3066	2.6245
H5	2.1970	2.4914	1.0858	3.3066		1.8740
H6	2.1712	3.1248	1.0858	2.6245	1.8740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.553	C1	C3	H6	119.146
H2	C1	C3	116.705	H2	C1	O4	120.399
C3	C1	O4	122.896	H5	C3	H6	119.300

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

using model chemistry: PBE1PBE/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	0.199
2	H	0.139
3	C	-0.352
4	O	-0.389
5	H	0.193
6	H	0.210

	x	y	z	Total
	2.812	-0.032	0.000	2.812
CHELPG
AIM
ESP

	x	y	z
x	4.770	-0.318	0.000
y	-0.318	3.639	0.000
z	0.000	0.000	1.584

<r²>	41.862
(<r²>)^1/2	6.470

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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