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	hartrees
Energy at 0K	-152.552792
Energy at 298.15K	-152.553868
HF Energy	-152.552792
Nuclear repulsion energy	58.614272

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	3206	3082	29.07	94.18	0.11	0.20
2	A₁	2261	2174	535.65	2.22	0.46	0.63
3	A₁	1407	1353	16.45	2.88	0.42	0.60
4	A₁	1179	1134	7.09	29.17	0.28	0.44
5	B₁	595	572	10.77	1.30	0.75	0.86
6	B₁	550	529	114.39	2.16	0.75	0.86
7	B₂	3305	3177	9.95	53.12	0.75	0.86
8	B₂	985	947	6.47	0.06	0.75	0.86
9	B₂	447	430	2.31	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.207
C2	0.000	0.102
O3	0.000	1.264
H4	0.940	-1.741
H5	-0.940	-1.741

	C1	C2	O3	H4	H5
C1		1.3083	2.4705	1.0809	1.0809
C2	1.3083		1.1622	2.0681	2.0681
O3	2.4705	1.1622		3.1481	3.1481
H4	1.0809	2.0681	3.1481		1.8794
H5	1.0809	2.0681	3.1481	1.8794

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.611
C2	C1	H5	119.611		H4	C1	H5	120.778

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.647
2	C	0.500
3	O	-0.231
4	H	0.189
5	H	0.189

	x	y	z	Total
	0.000	0.000	-1.412	1.412
CHELPG
AIM
ESP

<r²>	39.923
(<r²>)^1/2	6.318

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)