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	hartrees
Energy at 0K	-152.608564
Energy at 298.15K	-152.609561
HF Energy	-152.608564
Nuclear repulsion energy	58.078988

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	3097	3089	18.11	105.21	0.17	0.28
2	A₁	2154	2149	496.15	2.86	0.70	0.82
3	A₁	1377	1373	20.18	3.53	0.54	0.71
4	A₁	1136	1133	6.68	28.70	0.29	0.44
5	B₁	562	560	23.67	0.63	0.75	0.86
6	B₁	498	496	118.04	2.68	0.75	0.86
7	B₂	3179	3171	3.30	63.74	0.75	0.86
8	B₂	976	974	7.56	0.01	0.75	0.86
9	B₂	434	433	1.34	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.216
C2	0.000	0.102
O3	0.000	1.277
H4	0.941	-1.763
H5	-0.941	-1.763

	C1	C2	O3	H4	H5
C1		1.3182	2.4931	1.0880	1.0880
C2	1.3182		1.1749	2.0885	2.0885
O3	2.4931	1.1749		3.1818	3.1818
H4	1.0880	2.0885	3.1818		1.8818
H5	1.0880	2.0885	3.1818	1.8818

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.144
C2	C1	H5	120.144		H4	C1	H5	119.712

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: BLYP/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	-0.558
2	C	0.256
3	O	-0.181
4	H	0.241
5	H	0.241

	x	y	z	Total
	0.000	0.000	-1.390	1.390
CHELPG
AIM
ESP

<r²>	40.815
(<r²>)^1/2	6.389

All results from a given calculation for CH2CO (Ketene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)