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	hartrees
Energy at 0K	-152.561907
Energy at 298.15K	-152.562981
HF Energy	-152.561907
Nuclear repulsion energy	58.345136

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	3196	3196	30.44	116.16	0.09	0.16
2	A₁	2229	2229	649.96	15.60	0.43	0.60
3	A₁	1391	1391	15.71	4.46	0.13	0.23
4	A₁	1168	1168	7.12	39.82	0.16	0.28
5	B₁	603	603	92.42	2.03	0.75	0.86
6	B₁	545	545	25.60	2.88	0.75	0.86
7	B₂	3306	3306	8.92	50.74	0.75	0.86
8	B₂	972	972	3.72	0.06	0.75	0.86
9	B₂	435	435	1.92	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.213
C2	0.000	0.103
O3	0.000	1.269
H4	0.946	-1.747
H5	-0.946	-1.747

	C1	C2	O3	H4	H5
C1		1.3167	2.4827	1.0860	1.0860
C2	1.3167		1.1660	2.0780	2.0780
O3	2.4827	1.1660		3.1611	3.1611
H4	1.0860	2.0780	3.1611		1.8917
H5	1.0860	2.0780	3.1611	1.8917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.427
C2	C1	H5	119.427		H4	C1	H5	121.146

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3PW91/daug-cc-pVDZ

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	0.230
2	C	1.302
3	O	-0.380
4	H	-0.576
5	H	-0.576

	x	y	z	Total
	0.000	0.000	-1.516	1.516
CHELPG
AIM
ESP

<r²>	40.581
(<r²>)^1/2	6.370

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)