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	hartrees
Energy at 0K	-153.141361
Energy at 298.15K	-153.144017
HF Energy	-153.141361
Nuclear repulsion energy	63.746308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3149	2.28
2	A'	3178	3034	1.51
3	A'	2968	2833	87.28
4	A'	1600	1528	34.64
5	A'	1475	1408	11.98
6	A'	1410	1346	8.31
7	A'	1163	1110	20.55
8	A'	979	934	2.59
9	A'	497	475	12.13
10	A"	988	943	1.08
11	A"	748	714	32.63
12	A"	450	430	0.22

Atom	x (Å)	y (Å)
C1	0.000	0.427
H2	0.306	1.491
C3	1.051	-0.534
O4	-1.188	0.121
H5	2.092	-0.234
H6	0.800	-1.588

	C1	H2	C3	O4	H5	H6
C1		1.1069	1.4237	1.2265	2.1938	2.1681
H2	1.1069		2.1570	2.0268	2.4825	3.1181
C3	1.4237	2.1570		2.3322	1.0835	1.0837
O4	1.2265	2.0268	2.3322		3.2988	2.6216
H5	2.1938	2.4825	1.0835	3.2988		1.8714
H6	2.1681	3.1181	1.0837	2.6216	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.495	C1	C3	H6	119.078
H2	C1	C3	116.383	H2	C1	O4	120.503
C3	C1	O4	123.114	H5	C3	H6	119.427

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.150
2	H	0.104
3	C	-0.324
4	O	-0.276
5	H	0.168
6	H	0.178

	x	y	z	Total
	2.742	-0.055	0.000	2.743
CHELPG
AIM
ESP

	x	y	z
x	4.850	-0.353	0.000
y	-0.353	3.843	0.000
z	0.000	0.000	2.009

<r²>	41.659
(<r²>)^1/2	6.454

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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