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	hartrees
Energy at 0K	-151.136163
Energy at 298.15K	-151.138672
HF Energy	-151.136163
Nuclear repulsion energy	61.965639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3165	0.93
2	A'	3427	3012	13.13
3	A'	3298	2898	12.49
4	A'	1597	1403	2.39
5	A'	1508	1325	2.02
6	A'	1341	1179	8.94
7	A'	1101	968	5.45
8	A'	1041	915	0.65
9	A'	491	432	4.42
10	A"	963	846	1.81
11	A"	763	671	24.30
12	A"	506	445	2.20

Atom	x (Å)	y (Å)
C1	0.000	0.430
H2	0.243	1.520
C3	1.105	-0.455
O4	-1.245	0.032
H5	2.134	-0.081
H6	0.956	-1.541

	C1	H2	C3	O4	H5	H6
C1		1.1163	1.4159	1.3075	2.1947	2.1904
H2	1.1163		2.1549	2.1044	2.4778	3.1423
C3	1.4159	2.1549		2.4003	1.0954	1.0957
O4	1.3075	2.1044	2.4003		3.3817	2.7052
H5	2.1947	2.4778	1.0954	3.3817		1.8763
H6	2.1904	3.1423	1.0957	2.7052	1.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.313	C1	C3	H6	120.875
H2	C1	C3	116.138	H2	C1	O4	120.296
C3	C1	O4	123.566	H5	C3	H6	117.812

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

using model chemistry: mPW1PW91/STO-3G

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	0.021
2	H	0.067
3	C	-0.133
4	O	-0.143
5	H	0.092
6	H	0.095

	x	y	z	Total
	1.708	0.050	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	3.009	-0.252	0.000
y	-0.252	1.962	0.000
z	0.000	0.000	0.609

<r²>	42.411
(<r²>)^1/2	6.512

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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