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	hartrees
Energy at 0K	-152.618316
Energy at 298.15K	-152.619369
HF Energy	-152.618316
Nuclear repulsion energy	58.441993

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	3194	3083	22.70	98.77	0.11	0.21
2	A₁	2228	2150	499.98	2.27	0.44	0.61
3	A₁	1413	1364	15.80	3.33	0.60	0.75
4	A₁	1171	1130	5.89	29.20	0.27	0.42
5	B₁	593	573	16.13	1.07	0.75	0.86
6	B₁	523	505	104.96	2.43	0.75	0.86
7	B₂	3291	3176	6.59	56.39	0.75	0.86
8	B₂	990	956	4.71	0.06	0.75	0.86
9	B₂	442	427	2.18	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.210
C2	0.000	0.101
O3	0.000	1.268
H4	0.939	-1.745
H5	-0.939	-1.745

	C1	C2	O3	H4	H5
C1		1.3116	2.4787	1.0807	1.0807
C2	1.3116		1.1670	2.0717	2.0717
O3	2.4787	1.1670		3.1566	3.1566
H4	1.0807	2.0717	3.1566		1.8780
H5	1.0807	2.0717	3.1566	1.8780

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.674
C2	C1	H5	119.674		H4	C1	H5	120.651

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.639
2	C	0.505
3	O	-0.238
4	H	0.186
5	H	0.186

	x	y	z	Total
	0.000	0.000	-1.389	1.389
CHELPG
AIM
ESP

<r²>	40.099
(<r²>)^1/2	6.332

All results from a given calculation for CH2CO (Ketene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)