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	hartrees
Energy at 0K	-153.024386
Energy at 298.15K	-153.026955
HF Energy	-153.024386
Nuclear repulsion energy	63.193101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3156	8.03
2	A'	3072	3040	4.87
3	A'	2835	2805	128.85
4	A'	1542	1526	51.42
5	A'	1432	1417	12.70
6	A'	1359	1345	10.57
7	A'	1136	1124	16.29
8	A'	951	941	3.31
9	A'	490	484	11.54
10	A"	934	925	1.34
11	A"	707	700	38.63
12	A"	410	405	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.428
H2	0.301	1.506
C3	1.062	-0.530
O4	-1.200	0.115
H5	2.111	-0.222
H6	0.817	-1.594

	C1	H2	C3	O4	H5	H6
C1		1.1188	1.4304	1.2406	2.2090	2.1814
H2	1.1188		2.1730	2.0470	2.5020	3.1427
C3	1.4304	2.1730		2.3526	1.0931	1.0927
O4	1.2406	2.0470	2.3526		3.3285	2.6438
H5	2.2090	2.5020	1.0931	3.3285		1.8865
H6	2.1814	3.1427	1.0927	2.6438	1.8865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.603	C1	C3	H6	119.062
H2	C1	C3	116.421	H2	C1	O4	120.266
C3	C1	O4	123.313	H5	C3	H6	119.335

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

using model chemistry: PBEPBE/6-311G*

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	0.035
2	H	0.154
3	C	-0.393
4	O	-0.255
5	H	0.223
6	H	0.236

	x	y	z	Total
	2.713	-0.065	0.000	2.714
CHELPG
AIM
ESP

	x	y	z
x	5.182	-0.387	0.000
y	-0.387	4.113	0.000
z	0.000	0.000	1.943

<r²>	42.500
(<r²>)^1/2	6.519

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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