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	hartrees
Energy at 0K	-152.568322
Energy at 298.15K	-152.569325
HF Energy	-152.568322
Nuclear repulsion energy	58.395223

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	3129	3089	24.98	112.62	0.10	0.18
2	A₁	2172	2144	584.59	15.61	0.55	0.71
3	A₁	1372	1354	18.09	4.03	0.22	0.36
4	A₁	1143	1128	5.00	38.78	0.17	0.29
5	B₁	566	559	33.27	0.43	0.75	0.86
6	B₁	500	493	80.46	4.62	0.75	0.86
7	B₂	3220	3178	6.33	52.69	0.75	0.86
8	B₂	962	949	3.77	0.11	0.75	0.86
9	B₂	430	425	1.54	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.102
O3	0.000	1.269
H4	0.940	-1.748
H5	-0.940	-1.748

	C1	C2	O3	H4	H5
C1		1.3139	2.4806	1.0825	1.0825
C2	1.3139		1.1667	2.0756	2.0756
O3	2.4806	1.1667		3.1603	3.1603
H4	1.0825	2.0756	3.1603		1.8803
H5	1.0825	2.0756	3.1603	1.8803

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.717
C2	C1	H5	119.717		H4	C1	H5	120.566

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B97D3/6-311+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	-0.374
2	C	0.636
3	O	-0.586
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-1.475	1.475
CHELPG
AIM
ESP

<r²>	40.549
(<r²>)^1/2	6.368

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)