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	hartrees
Energy at 0K	-152.516013
Energy at 298.15K	-152.517035
HF Energy	-152.516013
Nuclear repulsion energy	57.244431

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	3131	3107	22.01	105.73	0.12	0.21
2	A₁	2090	2074	374.50	1.20	0.60	0.75
3	A₁	1401	1391	21.32	6.98	0.75	0.85
4	A₁	1122	1114	10.05	27.78	0.30	0.46
5	B₁	660	655	151.48	0.25	0.75	0.86
6	B₁	482	478	9.18	3.28	0.75	0.86
7	B₂	3216	3192	2.43	67.95	0.75	0.86
8	B₂	991	983	7.58	0.01	0.75	0.86
9	B₂	413	410	1.09	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.231
C2	0.000	0.093
O3	0.000	1.299
H4	0.938	-1.785
H5	-0.938	-1.785

	C1	C2	O3	H4	H5
C1		1.3242	2.5303	1.0898	1.0898
C2	1.3242		1.2061	2.0999	2.0999
O3	2.5303	1.2061		3.2242	3.2242
H4	1.0898	2.0999	3.2242		1.8765
H5	1.0898	2.0999	3.2242	1.8765

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.581
C2	C1	H5	120.581		H4	C1	H5	118.839

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: BLYP/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	-0.350
2	C	0.299
3	O	-0.294
4	H	0.173
5	H	0.173

	x	y	z	Total
	0.000	0.000	-1.780	1.780
CHELPG
AIM
ESP

<r²>	41.565
(<r²>)^1/2	6.447

All results from a given calculation for CH2CO (Ketene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₂CO (Ketene)