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	hartrees
Energy at 0K	-151.785176
Energy at 298.15K	-151.786436
HF Energy	-151.785176
Nuclear repulsion energy	59.504262

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	3325	3022	28.27	91.81	0.12	0.21
2	A₁	2352	2137	1065.33	18.46	0.40	0.57
3	A₁	1540	1399	19.97	4.73	0.11	0.20
4	A₁	1246	1132	1.60	44.37	0.15	0.26
5	B₁	694	631	132.51	6.43	0.75	0.86
6	B₁	644	585	14.35	3.08	0.75	0.86
7	B₂	3430	3117	5.06	41.61	0.75	0.86
8	B₂	1092	993	5.40	0.12	0.75	0.86
9	B₂	497	452	7.81	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.194
C2	0.000	0.109
O3	0.000	1.242
H4	0.935	-1.713
H5	-0.935	-1.713

	C1	C2	O3	H4	H5
C1		1.3033	2.4368	1.0690	1.0690
C2	1.3033		1.1335	2.0478	2.0478
O3	2.4368	1.1335		3.0999	3.0999
H4	1.0690	2.0478	3.0999		1.8695
H5	1.0690	2.0478	3.0999	1.8695

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.028
C2	C1	H5	119.028		H4	C1	H5	121.943

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.401
2	C	0.792
3	O	-0.724
4	H	0.166
5	H	0.166

	x	y	z	Total
	0.000	0.000	-1.543	1.543
CHELPG
AIM
ESP

<r²>	39.665
(<r²>)^1/2	6.298

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)