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	hartrees
Energy at 0K	-264.603812
Energy at 298.15K
HF Energy	-264.310113
Nuclear repulsion energy	122.392511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2245	2245	0.00	59.29	0.31	0.48
2	Σ_g	775	775	0.00	43.90	0.26	0.41
3	Σ_u	2418	2418	2591.84	0.00	0.00	0.00
4	Σ_u	1623	1623	96.35	0.00	0.00	0.00
5	Π_g	592	592	0.00	0.29	0.75	0.86
5	Π_g	592	592	0.00	0.29	0.75	0.86
6	Π_u	580	580	64.07	0.00	0.00	0.00
6	Π_u	580	580	64.07	0.00	0.00	0.00
7	Π_u	74	74	0.35	0.00	0.00	0.00
7	Π_u	74	74	0.35	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	1.274
C3	0.000	0.000	-1.274
O4	0.000	0.000	2.440
O5	0.000	0.000	-2.440

	C1	C2	C3	O4	O5
C1		1.2744	1.2744	2.4400	2.4400
C2	1.2744		2.5487	1.1656	3.7143
C3	1.2744	2.5487		3.7143	1.1656
O4	2.4400	1.1656	3.7143		4.8800
O5	2.4400	3.7143	1.1656	4.8800

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=FULLultrafine/6-311G**

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

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