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	hartrees
Energy at 0K	-152.481131
Energy at 298.15K	-152.482216
HF Energy	-152.481131
Nuclear repulsion energy	58.816721

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	3199	3199	34.41	106.77	0.09	0.17
2	A₁	2257	2257	686.31	14.40	0.51	0.68
3	A₁	1405	1405	18.42	4.64	0.09	0.17
4	A₁	1180	1180	5.81	37.52	0.18	0.30
5	B₁	594	594	38.90	0.46	0.75	0.86
6	B₁	558	558	83.74	4.77	0.75	0.86
7	B₂	3298	3298	11.20	47.75	0.75	0.86
8	B₂	982	982	4.93	0.09	0.75	0.86
9	B₂	445	445	2.16	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.204
C2	0.000	0.103
O3	0.000	1.259
H4	0.940	-1.734
H5	-0.940	-1.734

	C1	C2	O3	H4	H5
C1		1.3067	2.4624	1.0791	1.0791
C2	1.3067		1.1557	2.0633	2.0633
O3	2.4624	1.1557		3.1366	3.1366
H4	1.0791	2.0633	3.1366		1.8798
H5	1.0791	2.0633	3.1366	1.8798

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.425
C2	C1	H5	119.425		H4	C1	H5	121.149

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.367
2	C	0.671
3	O	-0.620
4	H	0.158
5	H	0.158

	x	y	z	Total
	0.000	0.000	-1.492	1.492
CHELPG
AIM
ESP

<r²>	40.109
(<r²>)^1/2	6.333

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)