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	hartrees
Energy at 0K	-152.575220
Energy at 298.15K	-152.576331
HF Energy	-152.575220
Nuclear repulsion energy	58.785719

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	3222	3222	29.68	93.55	0.17	0.29
2	A₁	2280	2280	683.76	2.38	0.75	0.86
3	A₁	1430	1430	18.48	3.10	0.20	0.33
4	A₁	1191	1191	7.46	28.30	0.30	0.46
5	B₁	606	606	62.88	0.00	0.75	0.86
6	B₁	579	579	104.52	4.09	0.75	0.86
7	B₂	3322	3322	9.94	50.88	0.75	0.86
8	B₂	1011	1011	10.58	0.05	0.75	0.86
9	B₂	451	451	2.65	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.104
O3	0.000	1.259
H4	0.940	-1.736
H5	-0.940	-1.736

	C1	C2	O3	H4	H5
C1		1.3094	2.4643	1.0794	1.0794
C2	1.3094		1.1548	2.0666	2.0666
O3	2.4643	1.1548		3.1394	3.1394
H4	1.0794	2.0666	3.1394		1.8792
H5	1.0794	2.0666	3.1394	1.8792

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.484
C2	C1	H5	119.484		H4	C1	H5	121.031

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: M06-2X/6-311G*

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	-0.668
2	C	0.359
3	O	-0.248
4	H	0.279
5	H	0.279

	x	y	z	Total
	0.000	0.000	-1.441	1.441
CHELPG
AIM
ESP

<r²>	40.110
(<r²>)^1/2	6.333

All results from a given calculation for CH2CO (Ketene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)