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	hartrees
Energy at 0K	-152.643511
Energy at 298.15K	-152.644591
HF Energy	-152.643511
Nuclear repulsion energy	58.597082

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	3176	3069	21.55	99.52	0.17	0.29
2	A₁	2233	2158	597.70	2.52	0.73	0.84
3	A₁	1420	1372	19.54	3.12	0.40	0.57
4	A₁	1174	1135	7.02	28.76	0.29	0.45
5	B₁	590	570	44.43	0.16	0.75	0.86
6	B₁	551	532	109.31	3.80	0.75	0.86
7	B₂	3265	3155	4.61	58.32	0.75	0.86
8	B₂	1007	973	9.21	0.01	0.75	0.86
9	B₂	450	435	2.30	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.207
C2	0.000	0.103
O3	0.000	1.264
H4	0.937	-1.746
H5	-0.937	-1.746

	C1	C2	O3	H4	H5
C1		1.3097	2.4712	1.0811	1.0811
C2	1.3097		1.1615	2.0731	2.0731
O3	2.4712	1.1615		3.1533	3.1533
H4	1.0811	2.0731	3.1533		1.8736
H5	1.0811	2.0731	3.1533	1.8736

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.948
C2	C1	H5	119.948		H4	C1	H5	120.104

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/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	-0.593
2	C	0.293
3	O	-0.212
4	H	0.256
5	H	0.256

	x	y	z	Total
	0.000	0.000	-1.436	1.436
CHELPG
AIM
ESP	0.000	0.000	-1.480	1.480

<r²>	40.281
(<r²>)^1/2	6.347

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)