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	hartrees
Energy at 0K	-152.529587
Energy at 298.15K	-152.530683
HF Energy	-152.529587
Nuclear repulsion energy	58.488996

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	3251	3079	32.78	99.68	0.12	0.22
2	A₁	2289	2168	604.15	1.68	0.49	0.65
3	A₁	1443	1366	14.46	3.15	0.42	0.59
4	A₁	1198	1134	8.11	29.09	0.32	0.48
5	B₁	621	588	117.40	0.01	0.75	0.86
6	B₁	568	538	43.94	3.82	0.75	0.86
7	B₂	3350	3173	9.92	58.35	0.75	0.86
8	B₂	1005	952	9.29	0.06	0.75	0.86
9	B₂	442	419	3.11	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.211
C2	0.000	0.102
O3	0.000	1.267
H4	0.941	-1.742
H5	-0.941	-1.742

	C1	C2	O3	H4	H5
C1		1.3131	2.4774	1.0804	1.0804
C2	1.3131		1.1643	2.0702	2.0702
O3	2.4774	1.1643		3.1519	3.1519
H4	1.0804	2.0702	3.1519		1.8822
H5	1.0804	2.0702	3.1519	1.8822

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.421
C2	C1	H5	119.421		H4	C1	H5	121.158

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: M06-2X/6-31G*

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	-0.548
2	C	0.487
3	O	-0.383
4	H	0.222
5	H	0.222

	x	y	z	Total
	0.000	0.000	-1.506	1.506
CHELPG
AIM
ESP

<r²>	40.182
(<r²>)^1/2	6.339

All results from a given calculation for CH2CO (Ketene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)