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	hartrees
Energy at 0K	-152.351093
Energy at 298.15K	-152.352174
HF Energy	-152.242686
Nuclear repulsion energy	57.542418

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	3231	3231	25.36	101.89	0.12	0.21
2	A₁	2131	2131	401.77	1.17	0.59	0.74
3	A₁	1461	1461	20.87	6.48	0.75	0.86
4	A₁	1146	1146	8.61	30.20	0.29	0.45
5	B₁	718	718	170.37	0.75	0.75	0.86
6	B₁	490	490	9.74	3.33	0.75	0.86
7	B₂	3328	3328	3.52	64.30	0.75	0.86
8	B₂	1043	1043	8.53	0.02	0.75	0.86
9	B₂	426	426	2.04	0.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.226
C2	0.000	0.094
O3	0.000	1.293
H4	0.933	-1.772
H5	-0.933	-1.772

	C1	C2	O3	H4	H5
C1		1.3201	2.5191	1.0813	1.0813
C2	1.3201		1.1989	2.0865	2.0865
O3	2.5191	1.1989		3.2040	3.2040
H4	1.0813	2.0865	3.2040		1.8666
H5	1.0813	2.0865	3.2040	1.8666

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.328
C2	C1	H5	120.328		H4	C1	H5	119.344

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B2PLYP/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	-0.408
2	C	0.344
3	O	-0.329
4	H	0.197
5	H	0.197

	x	y	z	Total
	0.000	0.000	-1.795	1.795
CHELPG
AIM
ESP

<r²>	41.405
(<r²>)^1/2	6.435

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₂CO (Ketene)