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	hartrees
Energy at 0K	-152.995764
Energy at 298.15K	-152.998326
HF Energy	-152.995764
Nuclear repulsion energy	62.962092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3181	3.43
2	A'	3071	3053	2.57
3	A'	2825	2808	118.18
4	A'	1549	1540	48.49
5	A'	1405	1397	11.62
6	A'	1335	1328	7.95
7	A'	1132	1125	13.29
8	A'	942	936	3.88
9	A'	483	480	10.96
10	A"	938	932	1.35
11	A"	705	701	25.92
12	A"	406	403	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.430
H2	0.314	1.513
C3	1.064	-0.531
O4	-1.204	0.114
H5	2.120	-0.218
H6	0.812	-1.603

	C1	H2	C3	O4	H5	H6
C1		1.1279	1.4339	1.2446	2.2169	2.1887
H2	1.1279		2.1775	2.0642	2.5019	3.1555
C3	1.4339	2.1775		2.3583	1.1012	1.1011
O4	1.2446	2.0642	2.3583		3.3406	2.6479
H5	2.2169	2.5019	1.1012	3.3406		1.9051
H6	2.1887	3.1555	1.1011	2.6479	1.9051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.416	C1	C3	H6	118.814
H2	C1	C3	115.912	H2	C1	O4	120.848
C3	C1	O4	123.239	H5	C3	H6	119.770

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

using model chemistry: PBEPBE/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	0.081
2	H	-0.011
3	C	-0.004
4	O	-0.178
5	H	0.053
6	H	0.058

	x	y	z	Total
	2.522	-0.102	0.000	2.524
CHELPG
AIM
ESP

	x	y	z
x	5.088	-0.371	0.000
y	-0.371	4.138	0.000
z	0.000	0.000	1.808

<r²>	42.583
(<r²>)^1/2	6.526

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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