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	hartrees
Energy at 0K	-263.157867
Energy at 298.15K	-263.157088
HF Energy	-263.157867
Nuclear repulsion energy	121.589859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2231	2145	0.00
2	Σ_g	785	755	0.00
3	Σ_u	2456	2361	1995.41
4	Σ_u	1614	1551	98.94
5	Π_g	643	618	0.00
5	Π_g	643	618	0.00
6	Π_u	812	781	83.29
6	Π_u	812	781	83.29
7	Π_u	153	147	0.18
7	Π_u	153	147	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.269
C3	0.000	0.000	-1.269
O4	0.000	0.000	2.455
O5	0.000	0.000	-2.455

	C1	C2	C3	O4	O5
C1		1.2690	1.2690	2.4551	2.4551
C2	1.2690		2.5380	1.1861	3.7241
C3	1.2690	2.5380		3.7241	1.1861
O4	2.4551	1.1861	3.7241		4.9102
O5	2.4551	3.7241	1.1861	4.9102

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	180.000		C1	C3	O5	180.000
C2	C1	C3	180.000

All results from a given calculation for C₃O₂ (Carbon suboxide)

using model chemistry: B3PW91/3-21G

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	0.298
2	C	0.276
3	C	0.276
4	O	-0.425
5	O	-0.425

<r²>	133.472
(<r²>)^1/2	11.553

All results from a given calculation for C3O2 (Carbon suboxide)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃O₂ (Carbon suboxide)