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	hartrees
Energy at 0K	-152.628277
Energy at 298.15K	-152.629315
HF Energy	-152.628277
Nuclear repulsion energy	58.152402

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	3186	3082	23.50	121.27	0.09	0.17
2	A₁	2195	2123	613.20	15.11	0.48	0.65
3	A₁	1400	1354	15.03	3.96	0.28	0.44
4	A₁	1161	1123	6.06	39.89	0.17	0.29
5	B₁	590	571	68.41	1.19	0.75	0.86
6	B₁	512	496	47.00	3.96	0.75	0.86
7	B₂	3291	3184	5.45	54.47	0.75	0.86
8	B₂	978	946	2.46	0.08	0.75	0.86
9	B₂	431	417	1.92	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.218
C2	0.000	0.103
O3	0.000	1.274
H4	0.946	-1.752
H5	-0.946	-1.752

	C1	C2	O3	H4	H5
C1		1.3202	2.4917	1.0863	1.0863
C2	1.3202		1.1715	2.0819	2.0819
O3	2.4917	1.1715		3.1705	3.1705
H4	1.0863	2.0819	3.1705		1.8915
H5	1.0863	2.0819	3.1705	1.8915

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.475
C2	C1	H5	119.475		H4	C1	H5	121.050

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.552
2	C	0.289
3	O	-0.326
4	H	-0.257
5	H	-0.257

	x	y	z	Total
	0.000	0.000	-1.514	1.514
CHELPG
AIM
ESP

<r²>	40.799
(<r²>)^1/2	6.387

All results from a given calculation for CH2CO (Ketene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)