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	hartrees
Energy at 0K	-152.677052
Energy at 298.15K	-152.678132
HF Energy	-152.677052
Nuclear repulsion energy	58.737849

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	3178	3079	28.72	113.70	0.09	0.17
2	A₁	2213	2144	678.97	15.92	0.46	0.63
3	A₁	1413	1369	17.49	3.92	0.23	0.37
4	A₁	1171	1134	4.68	40.61	0.15	0.26
5	B₁	595	576	73.98	1.58	0.75	0.86
6	B₁	550	533	43.57	3.88	0.75	0.86
7	B₂	3270	3168	8.90	50.09	0.75	0.86
8	B₂	990	959	4.00	0.05	0.75	0.86
9	B₂	444	430	2.39	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.103
O3	0.000	1.261
H4	0.937	-1.737
H5	-0.937	-1.737

	C1	C2	O3	H4	H5
C1		1.3078	2.4663	1.0776	1.0776
C2	1.3078		1.1585	2.0648	2.0648
O3	2.4663	1.1585		3.1415	3.1415
H4	1.0776	2.0648	3.1415		1.8738
H5	1.0776	2.0648	3.1415	1.8738

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.600
C2	C1	H5	119.600		H4	C1	H5	120.799

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.775
2	C	0.484
3	O	-0.515
4	H	0.403
5	H	0.403

	x	y	z	Total
	0.000	0.000	-1.502	1.502
CHELPG
AIM
ESP

<r²>	40.284
(<r²>)^1/2	6.347

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)