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	hartrees
Energy at 0K	-153.190332
Energy at 298.15K	-153.193001
HF Energy	-153.190332
Nuclear repulsion energy	63.839267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3143	1.85
2	A'	3165	3032	1.84
3	A'	2969	2844	77.60
4	A'	1581	1514	44.88
5	A'	1475	1414	12.65
6	A'	1403	1344	11.45
7	A'	1168	1119	21.86
8	A'	981	940	2.81
9	A'	504	483	12.44
10	A"	986	945	0.34
11	A"	760	728	37.29
12	A"	443	424	0.32

Atom	x (Å)	y (Å)
C1	0.000	0.427
H2	0.291	1.491
C3	1.051	-0.527
O4	-1.187	0.114
H5	2.087	-0.218
H6	0.809	-1.581

	C1	H2	C3	O4	H5	H6
C1		1.1033	1.4194	1.2273	2.1841	2.1646
H2	1.1033		2.1567	2.0197	2.4790	3.1154
C3	1.4194	2.1567		2.3279	1.0811	1.0812
O4	1.2273	2.0197	2.3279		3.2904	2.6184
H5	2.1841	2.4790	1.0811	3.2904		1.8687
H6	2.1646	3.1154	1.0812	2.6184	1.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.132	C1	C3	H6	119.287
H2	C1	C3	116.947	H2	C1	O4	120.043
C3	C1	O4	123.009	H5	C3	H6	119.580

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.060
2	H	0.458
3	C	-0.597
4	O	-0.570
5	H	0.282
6	H	0.368

	x	y	z	Total
	2.985	-0.007	0.000	2.985
CHELPG
AIM
ESP

	x	y	z
x	5.745	-0.347	0.000
y	-0.347	4.516	0.000
z	0.000	0.000	3.149

<r²>	41.889
(<r²>)^1/2	6.472

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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