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	hartrees
Energy at 0K	-153.011124
Energy at 298.15K	-153.013699
HF Energy	-153.011124
Nuclear repulsion energy	62.942914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3183	3.46
2	A'	3076	3058	2.91
3	A'	2860	2843	97.22
4	A'	1520	1510	56.08
5	A'	1412	1404	10.28
6	A'	1335	1327	10.66
7	A'	1140	1133	14.59
8	A'	945	939	3.64
9	A'	484	481	11.05
10	A"	936	931	1.10
11	A"	732	728	33.02
12	A"	400	397	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.431
H2	0.290	1.515
C3	1.068	-0.524
O4	-1.205	0.105
H5	2.117	-0.200
H6	0.831	-1.597

	C1	H2	C3	O4	H5	H6
C1		1.1221	1.4323	1.2489	2.2093	2.1914
H2	1.1221		2.1822	2.0556	2.5061	3.1584
C3	1.4323	2.1822		2.3582	1.0987	1.0985
O4	1.2489	2.0556	2.3582		3.3366	2.6536
H5	2.2093	2.5061	1.0987	3.3366		1.8987
H6	2.1914	3.1584	1.0985	2.6536	1.8987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.035	C1	C3	H6	119.390
H2	C1	C3	116.844	H2	C1	O4	120.126
C3	C1	O4	123.030	H5	C3	H6	119.576

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

using model chemistry: PBEPBE/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	0.880
2	H	-0.243
3	C	0.568
4	O	-0.468
5	H	-0.378
6	H	-0.359

	x	y	z	Total
	2.930	-0.035	0.000	2.930
CHELPG
AIM
ESP

	x	y	z
x	6.198	-0.368	0.000
y	-0.368	4.905	0.000
z	0.000	0.000	3.261

<r²>	42.930
(<r²>)^1/2	6.552

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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