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	hartrees
Energy at 0K	-28.445790
Energy at 298.15K	-28.446847
HF Energy	-28.445790
Nuclear repulsion energy	30.586607

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	3197	3197	22.15	98.09	0.16	0.28
2	A₁	2218	2218	689.67	2.81	0.75	0.86
3	A₁	1416	1416	18.22	3.09	0.24	0.39
4	A₁	1164	1164	6.02	35.84	0.26	0.41
5	B₁	596	596	94.28	0.10	0.75	0.86
6	B₁	537	537	79.30	5.62	0.75	0.86
7	B₂	3303	3303	4.47	47.16	0.75	0.86
8	B₂	1002	1002	8.96	0.15	0.75	0.86
9	B₂	436	436	2.67	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.218
C2	0.000	0.104
O3	0.000	1.273
H4	0.946	-1.749
H5	-0.946	-1.749

	C1	C2	O3	H4	H5
C1		1.3219	2.4915	1.0841	1.0841
C2	1.3219		1.1696	2.0796	2.0796
O3	2.4915	1.1696		3.1664	3.1664
H4	1.0841	2.0796	3.1664		1.8911
H5	1.0841	2.0796	3.1664	1.8911

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.288
C2	C1	H5	119.288		H4	C1	H5	121.424

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: wB97X-D/CEP-121G*

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	-0.676
2	C	0.398
3	O	-0.190
4	H	0.234
5	H	0.234

	x	y	z	Total
	0.000	0.000	-1.478	1.478
CHELPG
AIM
ESP

<r²>	34.375
(<r²>)^1/2	5.863

All results from a given calculation for CH2CO (Ketene)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)