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	hartrees
Energy at 0K	-152.279270
Energy at 298.15K	-152.282004
HF Energy	-152.279270
Nuclear repulsion energy	63.125165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3146	2.32
2	A'	3197	3036	1.36
3	A'	3024	2871	80.08
4	A'	1514	1438	12.16
5	A'	1487	1412	0.31
6	A'	1359	1291	9.28
7	A'	1166	1107	13.07
8	A'	1009	958	2.25
9	A'	500	475	10.86
10	A"	1021	970	0.02
11	A"	818	777	61.74
12	A"	511	486	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.425
H2	0.272	1.490
C3	1.078	-0.482
O4	-1.215	0.066
H5	2.102	-0.130
H6	0.879	-1.546

	C1	H2	C3	O4	H5	H6
C1		1.0992	1.4084	1.2670	2.1742	2.1574
H2	1.0992		2.1298	2.0586	2.4443	3.0955
C3	1.4084	2.1298		2.3580	1.0825	1.0827
O4	1.2670	2.0586	2.3580		3.3232	2.6426
H5	2.1742	2.4443	1.0825	3.3232		1.8708
H6	2.1574	3.0955	1.0827	2.6426	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.025	C1	C3	H6	119.432
H2	C1	C3	115.728	H2	C1	O4	120.749
C3	C1	O4	123.523	H5	C3	H6	119.543

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

using model chemistry: mPW1PW91/3-21G*

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	0.147
2	H	0.194
3	C	-0.417
4	O	-0.412
5	H	0.234
6	H	0.254

	x	y	z	Total
	2.721	0.029	0.000	2.721
CHELPG
AIM
ESP

	x	y	z
x	4.482	-0.302	0.000
y	-0.302	3.298	0.000
z	0.000	0.000	1.201

<r²>	42.275
(<r²>)^1/2	6.502

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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