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	hartrees
Energy at 0K	-153.128378
Energy at 298.15K	-153.131010
HF Energy	-153.128378
Nuclear repulsion energy	63.542650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3143	2.22
2	A'	3180	3028	2.02
3	A'	2995	2852	82.62
4	A'	1605	1529	58.98
5	A'	1486	1415	13.97
6	A'	1406	1339	10.56
7	A'	1174	1118	27.46
8	A'	985	938	2.23
9	A'	509	485	12.53
10	A"	977	931	0.40
11	A"	740	705	49.76
12	A"	419	399	0.51

Atom	x (Å)	y (Å)
C1	0.000	0.447
H2	0.117	1.524
C3	1.078	-0.410
O4	-1.198	-0.030
H5	2.088	-0.027
H6	0.913	-1.478

	C1	H2	C3	O4	H5	H6
C1		1.0834	1.3767	1.2895	2.1416	2.1306
H2	1.0834		2.1592	2.0360	2.5083	3.1057
C3	1.3767	2.1592		2.3070	1.0810	1.0806
O4	1.2895	2.0360	2.3070		3.2865	2.5600
H5	2.1416	2.5083	1.0810	3.2865		1.8671
H6	2.1306	3.1057	1.0806	2.5600	1.8671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.769	C1	C3	H6	119.748
H2	C1	C3	122.278	H2	C1	O4	117.928
C3	C1	O4	119.794	H5	C3	H6	119.483

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

using model chemistry: wB97X-D/6-31+G**

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	0.100
2	H	0.134
3	C	-0.211
4	O	-0.388
5	H	0.172
6	H	0.194

	x	y	z	Total
	3.200	0.049	0.000	3.200
CHELPG
AIM
ESP

	x	y	z
x	5.491	-0.359	0.000
y	-0.359	4.067	0.000
z	0.000	0.000	2.474

<r²>	42.197
(<r²>)^1/2	6.496

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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