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	hartrees
Energy at 0K	-27.719016
Energy at 298.15K	-27.720283
HF Energy	-27.719016
Nuclear repulsion energy	30.597328

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	3324	3033	27.39	103.48	0.17	0.30
2	A₁	2207	2014	968.41	3.69	0.34	0.51
3	A₁	1536	1402	22.86	4.29	0.53	0.69
4	A₁	1208	1102	14.08	41.80	0.24	0.39
5	B₁	855	780	211.68	5.78	0.75	0.86
6	B₁	572	522	8.96	6.36	0.75	0.86
7	B₂	3445	3143	1.04	51.75	0.75	0.86
8	B₂	1127	1028	10.34	0.02	0.75	0.86
9	B₂	478	436	7.23	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.218
C2	0.000	0.099
O3	0.000	1.276
H4	0.931	-1.748
H5	-0.931	-1.748

	C1	C2	O3	H4	H5
C1		1.3175	2.4943	1.0716	1.0716
C2	1.3175		1.1768	2.0691	2.0691
O3	2.4943	1.1768		3.1646	3.1646
H4	1.0716	2.0691	3.1646		1.8626
H5	1.0716	2.0691	3.1646	1.8626

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.652
C2	C1	H5	119.652		H4	C1	H5	120.697

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/CEP-121G

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	-0.601
2	C	0.303
3	O	-0.143
4	H	0.221
5	H	0.221

	x	y	z	Total
	0.000	0.000	-2.202	2.202
CHELPG
AIM
ESP

<r²>	34.928
(<r²>)^1/2	5.910

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₂CO (Ketene)