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	hartrees
Energy at 0K	-153.051933
Energy at 298.15K	-153.054502
HF Energy	-153.051933
Nuclear repulsion energy	63.285570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3152	3.26
2	A'	3073	3036	2.72
3	A'	2843	2808	100.58
4	A'	1529	1511	50.81
5	A'	1423	1406	10.83
6	A'	1352	1336	10.09
7	A'	1136	1122	16.13
8	A'	948	937	3.29
9	A'	488	482	11.05
10	A"	942	931	1.01
11	A"	718	709	32.42
12	A"	402	398	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.447
H2	0.122	1.526
C3	1.086	-0.407
O4	-1.208	-0.033
H5	2.098	-0.021
H6	0.926	-1.478

	C1	H2	C3	O4	H5	H6
C1		1.0867	1.3817	1.2995	2.1497	2.1357
H2	1.0867		2.1609	2.0493	2.5099	3.1102
C3	1.3817	2.1609		2.3244	1.0835	1.0827
O4	1.2995	2.0493	2.3244		3.3062	2.5768
H5	2.1497	2.5099	1.0835	3.3062		1.8708
H6	2.1357	3.1102	1.0827	2.5768	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.910	C1	C3	H6	119.640
H2	C1	C3	121.732	H2	C1	O4	118.092
C3	C1	O4	120.176	H5	C3	H6	119.450

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.073
2	H	0.054
3	C	-0.104
4	O	-0.249
5	H	0.114
6	H	0.112

	x	y	z	Total
	2.837	-0.060	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	5.674	-0.403	0.000
y	-0.403	4.459	0.000
z	0.000	0.000	2.719

<r²>	42.489
(<r²>)^1/2	6.518

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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