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	hartrees
Energy at 0K	-153.177167
Energy at 298.15K	-153.179806
HF Energy	-153.177167
Nuclear repulsion energy	63.844374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3136	2.22
2	A'	3163	3026	1.88
3	A'	2969	2840	77.94
4	A'	1597	1528	56.39
5	A'	1477	1413	13.37
6	A'	1403	1342	11.22
7	A'	1168	1117	25.40
8	A'	980	937	2.69
9	A'	508	486	12.54
10	A"	979	937	0.25
11	A"	739	707	37.84
12	A"	417	399	0.44

Atom	x (Å)	y (Å)
C1	0.000	0.445
H2	0.115	1.518
C3	1.074	-0.404
O4	-1.193	-0.034
H5	2.079	-0.020
H6	0.912	-1.468

	C1	H2	C3	O4	H5	H6
C1		1.0788	1.3688	1.2861	2.1301	2.1194
H2	1.0788		2.1477	2.0301	2.4939	3.0903
C3	1.3688	2.1477		2.2969	1.0764	1.0761
O4	1.2861	2.0301	2.2969		3.2722	2.5471
H5	2.1301	2.4939	1.0764	3.2722		1.8601
H6	2.1194	3.0903	1.0761	2.5471	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.714	C1	C3	H6	119.711
H2	C1	C3	122.222	H2	C1	O4	118.012
C3	C1	O4	119.765	H5	C3	H6	119.575

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

using model chemistry: wB97X-D/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	0.059
2	H	0.487
3	C	-0.592
4	O	-0.628
5	H	0.307
6	H	0.366

	x	y	z	Total
	3.045	-0.005	0.000	3.045
CHELPG
AIM
ESP

	x	y	z
x	5.745	-0.350	0.000
y	-0.350	4.517	0.000
z	0.000	0.000	3.185

<r²>	41.866
(<r²>)^1/2	6.470

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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