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	hartrees
Energy at 0K	-153.171271
Energy at 298.15K	-153.173937
HF Energy	-153.171271
Nuclear repulsion energy	63.769661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3144	3.18
2	A'	3166	3029	2.15
3	A'	2965	2836	96.89
4	A'	1588	1520	43.23
5	A'	1475	1411	15.37
6	A'	1403	1343	11.19
7	A'	1162	1112	22.67
8	A'	979	937	2.53
9	A'	504	483	13.12
10	A"	985	942	0.59
11	A"	752	719	39.28
12	A"	449	429	0.33

Atom	x (Å)	y (Å)
C1	0.000	0.428
H2	0.299	1.493
C3	1.051	-0.531
O4	-1.187	0.118
H5	2.091	-0.230
H6	0.799	-1.585

	C1	H2	C3	O4	H5	H6
C1		1.1058	1.4231	1.2268	2.1926	2.1652
H2	1.1058		2.1592	2.0244	2.4863	3.1175
C3	1.4231	2.1592		2.3303	1.0831	1.0831
O4	1.2268	2.0244	2.3303		3.2969	2.6154
H5	2.1926	2.4863	1.0831	3.2969		1.8724
H6	2.1652	3.1175	1.0831	2.6154	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.476	C1	C3	H6	118.903
H2	C1	C3	116.703	H2	C1	O4	120.331
C3	C1	O4	122.967	H5	C3	H6	119.621

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

using model chemistry: mPW1PW91/6-311G**

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	0.120
2	H	0.083
3	C	-0.207
4	O	-0.288
5	H	0.139
6	H	0.154

	x	y	z	Total
	2.837	-0.006	0.000	2.837
CHELPG
AIM
ESP

	x	y	z
x	4.963	-0.346	0.000
y	-0.346	3.857	0.000
z	0.000	0.000	1.975

<r²>	41.823
(<r²>)^1/2	6.467

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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