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	hartrees
Energy at 0K	-152.582500
Energy at 298.15K	-152.583498
HF Energy	-152.582500
Nuclear repulsion energy	58.410199

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	3130	3130	24.45	120.32	0.09	0.17
2	A₁	2167	2167	582.18	16.64	0.50	0.67
3	A₁	1374	1374	17.31	3.88	0.27	0.43
4	A₁	1142	1142	4.94	40.61	0.15	0.26
5	B₁	564	564	36.36	0.31	0.75	0.86
6	B₁	498	498	75.21	4.52	0.75	0.86
7	B₂	3221	3221	6.63	53.66	0.75	0.86
8	B₂	962	962	3.37	0.06	0.75	0.86
9	B₂	427	427	1.49	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.211
C2	0.000	0.102
O3	0.000	1.269
H4	0.940	-1.747
H5	-0.940	-1.747

	C1	C2	O3	H4	H5
C1		1.3135	2.4801	1.0821	1.0821
C2	1.3135		1.1665	2.0746	2.0746
O3	2.4801	1.1665		3.1591	3.1591
H4	1.0821	2.0746	3.1591		1.8802
H5	1.0821	2.0746	3.1591	1.8802

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.685
C2	C1	H5	119.685		H4	C1	H5	120.631

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.613
2	C	0.215
3	O	-0.409
4	H	0.404
5	H	0.404

	x	y	z	Total
	0.000	0.000	-1.457	1.457
CHELPG
AIM
ESP

<r²>	40.515
(<r²>)^1/2	6.365

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)