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	hartrees
Energy at 0K	-152.603523
Energy at 298.15K	-152.604629
HF Energy	-152.603523
Nuclear repulsion energy	58.859646

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	31.65	103.58	0.10	0.18
2	A₁	2255	2255	730.13	13.79	0.49	0.66
3	A₁	1419	1419	18.96	4.39	0.10	0.19
4	A₁	1182	1182	4.44	38.61	0.17	0.30
5	B₁	602	602	74.42	1.81	0.75	0.86
6	B₁	573	573	51.04	4.10	0.75	0.86
7	B₂	3299	3299	8.95	46.50	0.75	0.86
8	B₂	995	995	4.60	0.09	0.75	0.86
9	B₂	449	449	2.71	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.203
C2	0.000	0.103
O3	0.000	1.258
H4	0.940	-1.731
H5	-0.940	-1.731

	C1	C2	O3	H4	H5
C1		1.3067	2.4611	1.0778	1.0778
C2	1.3067		1.1544	2.0612	2.0612
O3	2.4611	1.1544		3.1332	3.1332
H4	1.0778	2.0612	3.1332		1.8793
H5	1.0778	2.0612	3.1332	1.8793

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.326
C2	C1	H5	119.326		H4	C1	H5	121.348

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: wB97X-D/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	-0.338
2	C	0.552
3	O	-0.585
4	H	0.185
5	H	0.185

	x	y	z	Total
	0.000	0.000	-1.491	1.491
CHELPG
AIM
ESP

<r²>	40.054
(<r²>)^1/2	6.329

All results from a given calculation for CH2CO (Ketene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)