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	hartrees
Energy at 0K	-264.486923
Energy at 298.15K	-264.485717
HF Energy	-264.235086
Nuclear repulsion energy	121.665753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	573	544	62.43	0.00	0.75	0.86
2	?_a	573	544	62.43	0.00	0.75	0.86
3	?_a	573	544	0.00	0.18	0.75	0.86
4	?_a	573	544	0.00	0.18	0.75	0.86
5	Σ_g	2247	2133	0.00	54.54	0.29	0.45
5	Σ_g	781	742	0.00	44.18	0.27	0.43
6	Σ_u	2430	2306	2401.42	0.00	0.00	0.00
6	Σ_u	1624	1542	92.93	0.00	0.00	0.00
7	Π_u	121	115	0.03	0.00	0.00	0.00
7	Π_u	121	115	0.03	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.278
C3	0.000	0.000	-1.278
O4	0.000	0.000	2.454
O5	0.000	0.000	-2.454

	C1	C2	C3	O4	O5
C1		1.2782	1.2782	2.4543	2.4543
C2	1.2782		2.5564	1.1760	3.7325
C3	1.2782	2.5564		3.7325	1.1760
O4	2.4543	1.1760	3.7325		4.9085
O5	2.4543	3.7325	1.1760	4.9085

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: B2PLYP/6-31G*

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	0.397
2	C	0.135
3	C	0.135
4	O	-0.333
5	O	-0.333

<r²>	133.439
(<r²>)^1/2	11.552

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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