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	hartrees
Energy at 0K	-151.672436
Energy at 298.15K	-151.673726
HF Energy	-151.672436
Nuclear repulsion energy	58.451292

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	3371	3035	26.99	105.46	0.14	0.25
2	A₁	2259	2034	979.29	0.23	0.55	0.71
3	A₁	1561	1405	24.90	3.71	0.53	0.69
4	A₁	1231	1109	17.74	38.30	0.29	0.44
5	B₁	885	797	236.43	7.34	0.75	0.86
6	B₁	599	539	9.00	7.21	0.75	0.86
7	B₂	3491	3144	1.07	50.78	0.75	0.86
8	B₂	1131	1018	12.18	0.09	0.75	0.86
9	B₂	493	444	7.10	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.211
C2	0.000	0.099
O3	0.000	1.270
H4	0.927	-1.746
H5	-0.927	-1.746

	C1	C2	O3	H4	H5
C1		1.3105	2.4810	1.0704	1.0704
C2	1.3105		1.1706	2.0650	2.0650
O3	2.4810	1.1706		3.1550	3.1550
H4	1.0704	2.0650	3.1550		1.8546
H5	1.0704	2.0650	3.1550	1.8546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.967
C2	C1	H5	119.967		H4	C1	H5	120.065

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/SDD

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	-0.666
2	C	0.425
3	O	-0.269
4	H	0.255
5	H	0.255

	x	y	z	Total
	0.000	0.000	-2.156	2.156
CHELPG
AIM
ESP

<r²>	40.962
(<r²>)^1/2	6.400

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₂CO (Ketene)