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	hartrees
Energy at 0K	-152.348167
Energy at 298.15K	-152.350798
HF Energy	-152.348167
Nuclear repulsion energy	64.243819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3418	3.53
2	A'	3301	3301	0.93
3	A'	3117	3117	84.19
4	A'	1927	1927	244.48
5	A'	1584	1584	13.38
6	A'	1527	1527	11.08
7	A'	1222	1222	60.33
8	A'	1020	1020	5.92
9	A'	541	541	17.72
10	A"	1083	1083	0.81
11	A"	664	664	51.57
12	A"	376	376	0.40

Atom	x (Å)	y (Å)
C1	0.000	0.428
H2	0.358	1.461
C3	1.027	-0.601
O4	-1.166	0.193
H5	2.066	-0.339
H6	0.736	-1.632

	C1	H2	C3	O4	H5	H6
C1		1.0932	1.4543	1.1891	2.2037	2.1876
H2	1.0932		2.1683	1.9820	2.4817	3.1162
C3	1.4543	2.1683		2.3324	1.0711	1.0712
O4	1.1891	1.9820	2.3324		3.2750	2.6358
H5	2.2037	2.4817	1.0711	3.2750		1.8548
H6	2.1876	3.1162	1.0712	2.6358	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.784	C1	C3	H6	119.270
H2	C1	C3	115.955	H2	C1	O4	120.496
C3	C1	O4	123.549	H5	C3	H6	119.946

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

using model chemistry: ROHF/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	-0.080
2	H	0.625
3	C	-0.838
4	O	-0.645
5	H	0.432
6	H	0.506

	x	y	z	Total
	3.262	0.006	0.000	3.262
CHELPG
AIM
ESP

<r²>	41.989
(<r²>)^1/2	6.480

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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