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	hartrees
Energy at 0K	-150.621461
Energy at 298.15K	-150.622304
HF Energy	-150.621461
Nuclear repulsion energy	56.801516

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	3410	3410	63.68	50.97	0.11	0.20
2	A₁	2297	2297	122.62	0.78	0.40	0.57
3	A₁	1537	1537	10.74	11.57	0.75	0.86
4	A₁	1186	1186	0.20	17.47	0.34	0.51
5	B₁	652	652	58.36	0.04	0.75	0.86
6	B₁	439	439	26.20	1.21	0.75	0.86
7	B₂	3557	3557	13.96	42.07	0.75	0.86
8	B₂	1054	1054	2.85	0.10	0.75	0.86
9	B₂	401	401	0.78	0.06	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.240
C2	0.000	0.089
O3	0.000	1.311
H4	0.944	-1.791
H5	-0.944	-1.791

	C1	C2	O3	H4	H5
C1		1.3286	2.5507	1.0930	1.0930
C2	1.3286		1.2221	2.1037	2.1037
O3	2.5507	1.2221		3.2426	3.2426
H4	1.0930	2.1037	3.2426		1.8872
H5	1.0930	2.1037	3.2426	1.8872

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.310
C2	C1	H5	120.310		H4	C1	H5	119.380

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: TPSSh/STO-3G

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	-0.239
2	C	0.163
3	O	-0.113
4	H	0.094
5	H	0.094

	x	y	z	Total
	0.000	0.000	-0.636	0.636
CHELPG
AIM
ESP

<r²>	41.036
(<r²>)^1/2	6.406

All results from a given calculation for CH2CO (Ketene)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₂CO (Ketene)