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	hartrees
Energy at 0K	-152.665829
Energy at 298.15K	-152.666881
HF Energy	-152.665829
Nuclear repulsion energy	58.548015

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	3177	3067	26.06	116.85	0.09	0.17
2	A₁	2201	2125	622.69	14.71	0.50	0.66
3	A₁	1410	1361	16.91	3.80	0.29	0.45
4	A₁	1165	1125	4.80	40.10	0.15	0.27
5	B₁	588	568	44.89	0.45	0.75	0.86
6	B₁	522	504	70.47	4.47	0.75	0.86
7	B₂	3272	3158	7.58	52.29	0.75	0.86
8	B₂	986	952	3.02	0.06	0.75	0.86
9	B₂	437	422	1.87	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.209
C2	0.000	0.102
O3	0.000	1.266
H4	0.939	-1.741
H5	-0.939	-1.741

	C1	C2	O3	H4	H5
C1		1.3106	2.4744	1.0795	1.0795
C2	1.3106		1.1638	2.0684	2.0684
O3	2.4744	1.1638		3.1501	3.1501
H4	1.0795	2.0684	3.1501		1.8781
H5	1.0795	2.0684	3.1501	1.8781

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.551
C2	C1	H5	119.551		H4	C1	H5	120.897

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.389
2	C	0.354
3	O	-0.345
4	H	0.190
5	H	0.190

	x	y	z	Total
	0.000	0.000	-1.483	1.483
CHELPG
AIM
ESP

<r²>	40.356
(<r²>)^1/2	6.353

All results from a given calculation for CH2CO (Ketene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)