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	hartrees
Energy at 0K	-152.466792
Energy at 298.15K	-152.467887
HF Energy	-152.466792
Nuclear repulsion energy	58.731628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3205	3075	31.81	100.50	0.16	0.28
2	A₁	2273	2181	625.82	2.53	0.75	0.86
3	A₁	1406	1349	18.93	3.41	0.17	0.30
4	A₁	1182	1134	8.54	28.81	0.31	0.47
5	B₁	596	572	45.07	0.12	0.75	0.86
6	B₁	569	546	108.69	3.61	0.75	0.86
7	B₂	3304	3170	11.70	54.44	0.75	0.86
8	B₂	985	945	9.71	0.03	0.75	0.86
9	B₂	446	427	2.06	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.103
O3	0.000	1.261
H4	0.940	-1.737
H5	-0.940	-1.737

	C1	C2	O3	H4	H5
C1		1.3078	2.4657	1.0805	1.0805
C2	1.3078		1.1579	2.0663	2.0663
O3	2.4657	1.1579		3.1419	3.1419
H4	1.0805	2.0663	3.1419		1.8806
H5	1.0805	2.0663	3.1419	1.8806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.508
C2	C1	H5	119.508		H4	C1	H5	120.984

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBE1PBE/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	-0.401
2	C	0.272
3	O	-0.226
4	H	0.177
5	H	0.177

	x	y	z	Total
	0.000	0.000	-1.410	1.410
CHELPG
AIM
ESP

<r²>	40.052
(<r²>)^1/2	6.329

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)