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	hartrees
Energy at 0K	-152.578721
Energy at 298.15K	-152.579841
HF Energy	-152.578721
Nuclear repulsion energy	58.808897

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	3220	3220	35.92	97.29	0.17	0.29
2	A₁	2280	2280	690.05	2.41	0.75	0.86
3	A₁	1417	1417	18.11	3.52	0.14	0.24
4	A₁	1187	1187	7.82	28.40	0.31	0.47
5	B₁	612	612	104.91	0.27	0.75	0.86
6	B₁	587	587	55.55	3.65	0.75	0.86
7	B₂	3323	3323	14.45	50.56	0.75	0.86
8	B₂	995	995	9.85	0.06	0.75	0.86
9	B₂	448	448	2.66	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	0.941	-1.732
H5	-0.941	-1.732

	C1	C2	O3	H4	H5
C1		1.3091	2.4637	1.0784	1.0784
C2	1.3091		1.1547	2.0630	2.0630
O3	2.4637	1.1547		3.1351	3.1351
H4	1.0784	2.0630	3.1351		1.8819
H5	1.0784	2.0630	3.1351	1.8819

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.244
C2	C1	H5	119.244		H4	C1	H5	121.512

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	-0.445
2	C	0.318
3	O	-0.248
4	H	0.187
5	H	0.187

	x	y	z	Total
	0.000	0.000	-1.431	1.431
CHELPG
AIM
ESP

<r²>	40.063
(<r²>)^1/2	6.330

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)