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	hartrees
Energy at 0K	-152.610903
Energy at 298.15K	-152.611962
HF Energy	-152.610903
Nuclear repulsion energy	58.245938

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	3197	3083	28.95	109.87	0.14	0.24
2	A₁	2213	2134	660.38	17.21	0.55	0.71
3	A₁	1416	1366	17.48	5.08	0.20	0.33
4	A₁	1171	1129	6.77	37.18	0.23	0.37
5	B₁	601	580	122.30	2.94	0.75	0.86
6	B₁	531	512	33.87	4.01	0.75	0.86
7	B₂	3293	3175	9.44	54.69	0.75	0.86
8	B₂	991	955	9.02	0.29	0.75	0.86
9	B₂	438	422	2.61	0.03	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.215
C2	0.000	0.101
O3	0.000	1.273
H4	0.941	-1.751
H5	-0.941	-1.751

	C1	C2	O3	H4	H5
C1		1.3164	2.4877	1.0825	1.0825
C2	1.3164		1.1713	2.0772	2.0772
O3	2.4877	1.1713		3.1663	3.1663
H4	1.0825	2.0772	3.1663		1.8812
H5	1.0825	2.0772	3.1663	1.8812

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.662
C2	C1	H5	119.662		H4	C1	H5	120.677

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/6-31+G**

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	-0.281
2	C	0.329
3	O	-0.420
4	H	0.186
5	H	0.186

	x	y	z	Total
	0.000	0.000	-1.611	1.611
CHELPG
AIM
ESP	0.000	0.000	-1.670	1.670

<r²>	40.845
(<r²>)^1/2	6.391

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)