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	hartrees
Energy at 0K	-152.629002
Energy at 298.15K	-152.630055
HF Energy	-152.629002
Nuclear repulsion energy	58.166540

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	3184	3184	23.12	121.48	0.09	0.17
2	A₁	2195	2195	609.15	17.13	0.43	0.60
3	A₁	1400	1400	15.04	4.09	0.28	0.44
4	A₁	1161	1161	5.89	40.96	0.15	0.26
5	B₁	598	598	78.00	1.58	0.75	0.86
6	B₁	522	522	35.95	3.48	0.75	0.86
7	B₂	3291	3291	5.37	54.71	0.75	0.86
8	B₂	980	980	2.39	0.07	0.75	0.86
9	B₂	431	431	1.78	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.217
C2	0.000	0.103
O3	0.000	1.274
H4	0.945	-1.752
H5	-0.945	-1.752

	C1	C2	O3	H4	H5
C1		1.3200	2.4912	1.0858	1.0858
C2	1.3200		1.1712	2.0813	2.0813
O3	2.4912	1.1712		3.1696	3.1696
H4	1.0858	2.0813	3.1696		1.8905
H5	1.0858	2.0813	3.1696	1.8905

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.472
C2	C1	H5	119.472		H4	C1	H5	121.056

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: TPSSh/daug-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	0.208
2	C	1.304
3	O	-0.401
4	H	-0.556
5	H	-0.556

	x	y	z	Total
	0.000	0.000	-1.498	1.498
CHELPG
AIM
ESP

<r²>	40.779
(<r²>)^1/2	6.386

All results from a given calculation for CH2CO (Ketene)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)