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	hartrees
Energy at 0K	-152.516014
Energy at 298.15K	-152.517162
HF Energy	-152.516014
Nuclear repulsion energy	57.721685

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	3229	3229	28.19	107.34	0.12	0.22
2	A₁	2178	2178	615.30	0.24	0.44	0.61
3	A₁	1440	1440	28.69	3.94	0.60	0.75
4	A₁	1164	1164	14.24	32.25	0.29	0.45
5	B₁	774	774	225.12	4.02	0.75	0.86
6	B₁	537	537	4.42	4.63	0.75	0.86
7	B₂	3345	3345	2.26	52.74	0.75	0.86
8	B₂	1028	1028	12.07	0.07	0.75	0.86
9	B₂	443	443	1.35	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.224
C2	0.000	0.096
O3	0.000	1.287
H4	0.937	-1.766
H5	-0.937	-1.766

	C1	C2	O3	H4	H5
C1		1.3203	2.5112	1.0821	1.0821
C2	1.3203		1.1909	2.0845	2.0845
O3	2.5112	1.1909		3.1936	3.1936
H4	1.0821	2.0845	3.1936		1.8731
H5	1.0821	2.0845	3.1936	1.8731

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.060
C2	C1	H5	120.060		H4	C1	H5	119.881

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: wB97X-D/LANL2DZ

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	-0.654
2	C	0.285
3	O	-0.163
4	H	0.266
5	H	0.266

	x	y	z	Total
	0.000	0.000	-1.899	1.899
CHELPG
AIM
ESP

<r²>	41.257
(<r²>)^1/2	6.423

All results from a given calculation for CH2CO (Ketene)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)