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	hartrees
Energy at 0K	-152.614325
Energy at 298.15K	-152.615409
HF Energy	-152.614325
Nuclear repulsion energy	58.586292

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	3194	3082	26.11	94.22	0.11	0.20
2	A₁	2247	2168	528.26	2.20	0.45	0.62
3	A₁	1415	1365	15.81	3.18	0.53	0.69
4	A₁	1177	1136	6.24	29.16	0.28	0.44
5	B₁	595	574	18.61	1.00	0.75	0.86
6	B₁	553	534	100.02	2.49	0.75	0.86
7	B₂	3288	3173	7.91	54.01	0.75	0.86
8	B₂	993	958	5.52	0.06	0.75	0.86
9	B₂	450	435	2.75	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.207
C2	0.000	0.101
O3	0.000	1.265
H4	0.938	-1.742
H5	-0.938	-1.742

	C1	C2	O3	H4	H5
C1		1.3084	2.4717	1.0804	1.0804
C2	1.3084		1.1634	2.0689	2.0689
O3	2.4717	1.1634		3.1503	3.1503
H4	1.0804	2.0689	3.1503		1.8768
H5	1.0804	2.0689	3.1503	1.8768

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.714
C2	C1	H5	119.714		H4	C1	H5	120.572

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/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	-0.587
2	C	0.477
3	O	-0.213
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-1.406	1.406
CHELPG
AIM
ESP

<r²>	40.018
(<r²>)^1/2	6.326

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)