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	hartrees
Energy at 0K	-152.505242
Energy at 298.15K	-152.506317
HF Energy	-152.348899
Nuclear repulsion energy	58.491740

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	3208	3208	26.72	103.04	0.16	0.28
2	A₁	2221	2221	535.86	3.13	0.70	0.83
3	A₁	1415	1415	19.29	3.34	0.39	0.56
4	A₁	1164	1164	4.83	31.15	0.29	0.45
5	B₁	590	590	38.33	0.15	0.75	0.86
6	B₁	546	546	107.14	3.56	0.75	0.86
7	B₂	3308	3308	8.20	57.36	0.75	0.86
8	B₂	995	995	7.46	0.02	0.75	0.86
9	B₂	445	445	2.32	0.00	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	0.939	-1.742
H5	-0.939	-1.742

	C1	C2	O3	H4	H5
C1		1.3135	2.4779	1.0786	1.0786
C2	1.3135		1.1644	2.0695	2.0695
O3	2.4779	1.1644		3.1518	3.1518
H4	1.0786	2.0695	3.1518		1.8780
H5	1.0786	2.0695	3.1518	1.8780

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.475
C2	C1	H5	119.475		H4	C1	H5	121.050

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B2PLYP/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	-0.366
2	C	0.250
3	O	-0.206
4	H	0.161
5	H	0.161

	x	y	z	Total
	0.000	0.000	-1.304	1.304
CHELPG
AIM
ESP

<r²>	40.400
(<r²>)^1/2	6.356

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)