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	hartrees
Energy at 0K	-152.661659
Energy at 298.15K	-152.662723
HF Energy	-152.661659
Nuclear repulsion energy	58.523771

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	3181	3066	26.04	112.33	0.15	0.25
2	A₁	2216	2136	609.68	6.28	0.69	0.81
3	A₁	1414	1363	19.18	3.95	0.33	0.49
4	A₁	1171	1129	6.15	33.15	0.25	0.40
5	B₁	597	576	86.38	0.17	0.75	0.86
6	B₁	535	515	59.49	3.47	0.75	0.86
7	B₂	3275	3156	8.92	53.71	0.75	0.86
8	B₂	992	956	7.43	0.07	0.75	0.86
9	B₂	435	419	2.10	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	-1.744
H5	-0.939	-1.744

	C1	C2	O3	H4	H5
C1		1.3103	2.4749	1.0805	1.0805
C2	1.3103		1.1646	2.0705	2.0705
O3	2.4749	1.1646		3.1532	3.1532
H4	1.0805	2.0705	3.1532		1.8770
H5	1.0805	2.0705	3.1532	1.8770

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.702
C2	C1	H5	119.702		H4	C1	H5	120.596

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: TPSSh/TZVP

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	-0.475
2	C	0.354
3	O	-0.218
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.000	0.000	-1.507	1.507
CHELPG
AIM
ESP

<r²>	40.383
(<r²>)^1/2	6.355

All results from a given calculation for CH2CO (Ketene)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₂CO (Ketene)