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	hartrees
Energy at 0K	-151.595611
Energy at 298.15K	-151.596846
HF Energy	-151.595611
Nuclear repulsion energy	58.151559

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	3222	3093	31.78	83.89	0.12	0.21
2	A₁	2237	2148	406.44	0.96	0.59	0.74
3	A₁	1460	1402	28.43	5.38	0.69	0.82
4	A₁	1199	1151	8.61	25.02	0.32	0.49
5	B₁	743	714	222.57	1.11	0.75	0.86
6	B₁	606	582	0.15	2.96	0.75	0.86
7	B₂	3308	3175	9.55	56.71	0.75	0.86
8	B₂	1052	1010	13.62	0.05	0.75	0.86
9	B₂	493	473	0.63	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.211
C2	0.000	0.094
O3	0.000	1.277
H4	0.934	-1.758
H5	-0.934	-1.758

	C1	C2	O3	H4	H5
C1		1.3050	2.4883	1.0821	1.0821
C2	1.3050		1.1832	2.0742	2.0742
O3	2.4883	1.1832		3.1758	3.1758
H4	1.0821	2.0742	3.1758		1.8671
H5	1.0821	2.0742	3.1758	1.8671

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.378
C2	C1	H5	120.378		H4	C1	H5	119.245

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HSEh1PBE/3-21G*

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	-0.539
2	C	0.437
3	O	-0.447
4	H	0.274
5	H	0.274

	x	y	z	Total
	0.000	0.000	-1.558	1.558
CHELPG
AIM
ESP

<r²>	40.569
(<r²>)^1/2	6.369

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)