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	hartrees
Energy at 0K	-152.666126
Energy at 298.15K	-152.667209
HF Energy	-152.666126
Nuclear repulsion energy	58.690123

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	3179	3076	28.81	113.86	0.09	0.17
2	A₁	2211	2139	678.54	15.42	0.48	0.65
3	A₁	1412	1366	17.27	3.88	0.23	0.37
4	A₁	1171	1133	4.87	40.51	0.16	0.27
5	B₁	594	575	70.43	1.42	0.75	0.86
6	B₁	549	531	46.87	3.93	0.75	0.86
7	B₂	3271	3165	8.90	50.45	0.75	0.86
8	B₂	990	958	4.00	0.06	0.75	0.86
9	B₂	445	430	2.39	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.206
C2	0.000	0.102
O3	0.000	1.262
H4	0.937	-1.738
H5	-0.937	-1.738

	C1	C2	O3	H4	H5
C1		1.3081	2.4682	1.0780	1.0780
C2	1.3081		1.1601	2.0655	2.0655
O3	2.4682	1.1601		3.1437	3.1437
H4	1.0780	2.0655	3.1437		1.8747
H5	1.0780	2.0655	3.1437	1.8747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.599
C2	C1	H5	119.599		H4	C1	H5	120.803

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.556
2	C	0.306
3	O	-0.334
4	H	0.291
5	H	0.291

	x	y	z	Total
	0.000	0.000	-1.515	1.515
CHELPG
AIM
ESP

<r²>	40.337
(<r²>)^1/2	6.351

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)