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	hartrees
Energy at 0K	-153.153417
Energy at 298.15K	-153.156081
HF Energy	-153.153417
Nuclear repulsion energy	63.519662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3163	2.28
2	A'	3173	3041	2.19
3	A'	2987	2862	78.84
4	A'	1579	1513	45.79
5	A'	1467	1406	12.67
6	A'	1389	1331	11.24
7	A'	1171	1122	20.43
8	A'	979	938	2.90
9	A'	501	480	12.73
10	A"	978	937	0.41
11	A"	769	737	37.93
12	A"	438	420	0.36

Atom	x (Å)	y (Å)
C1	0.000	0.429
H2	0.290	1.501
C3	1.056	-0.528
O4	-1.192	0.112
H5	2.099	-0.215
H6	0.813	-1.590

	C1	H2	C3	O4	H5	H6
C1		1.1101	1.4254	1.2335	2.1953	2.1768
H2	1.1101		2.1690	2.0308	2.4931	3.1349
C3	1.4254	2.1690		2.3374	1.0891	1.0891
O4	1.2335	2.0308	2.3374		3.3070	2.6303
H5	2.1953	2.4931	1.0891	3.3070		1.8827
H6	2.1768	3.1349	1.0891	2.6303	1.8827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.052	C1	C3	H6	119.327
H2	C1	C3	117.073	H2	C1	O4	120.027
C3	C1	O4	122.900	H5	C3	H6	119.620

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.818
2	H	-0.165
3	C	0.410
4	O	-0.506
5	H	-0.285
6	H	-0.272

	x	y	z	Total
	3.019	0.004	0.000	3.019
CHELPG
AIM
ESP

	x	y	z
x	5.779	-0.347	0.000
y	-0.347	4.510	0.000
z	0.000	0.000	3.123

<r²>	42.224
(<r²>)^1/2	6.498

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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