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	hartrees
Energy at 0K	-150.546615
Energy at 298.15K	-150.547532
HF Energy	-150.546615
Nuclear repulsion energy	57.120450

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	3452	3452	71.52	47.45	0.11	0.20
2	A₁	2348	2348	149.59	0.59	0.41	0.58
3	A₁	1553	1553	11.70	10.03	0.74	0.85
4	A₁	1213	1213	0.55	18.60	0.35	0.52
5	B₁	720	720	70.89	0.00	0.75	0.86
6	B₁	471	471	20.93	1.39	0.75	0.86
7	B₂	3605	3605	15.88	39.39	0.75	0.86
8	B₂	1069	1069	3.72	0.08	0.75	0.86
9	B₂	407	407	1.41	0.07	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.233
C2	0.000	0.089
O3	0.000	1.303
H4	0.941	-1.781
H5	-0.941	-1.781

	C1	C2	O3	H4	H5
C1		1.3224	2.5360	1.0893	1.0893
C2	1.3224		1.2136	2.0940	2.0940
O3	2.5360	1.2136		3.2245	3.2245
H4	1.0893	2.0940	3.2245		1.8828
H5	1.0893	2.0940	3.2245	1.8828

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.204
C2	C1	H5	120.204		H4	C1	H5	119.592

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: wB97X-D/STO-3G

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	-0.258
2	C	0.189
3	O	-0.131
4	H	0.100
5	H	0.100

	x	y	z	Total
	0.000	0.000	-0.699	0.699
CHELPG
AIM
ESP

<r²>	40.720
(<r²>)^1/2	6.381

All results from a given calculation for CH2CO (Ketene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₂CO (Ketene)