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	hartrees
Energy at 0K	-264.564979
Energy at 298.15K	-264.563761
HF Energy	-264.262927
Nuclear repulsion energy	122.503967

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	2258	2258	0.00	55.85	0.29	0.45
2	Σ_g	781	781	0.00	42.11	0.25	0.40
3	Σ_u	2434	2434	2464.78	0.00	0.00	0.00
4	Σ_u	1629	1629	79.00	0.00	0.00	0.00
5	Π_g	599	599	0.00	0.66	0.75	0.86
5	Π_g	599	599	0.00	0.66	0.75	0.86
6	Π_u	610	610	50.64	0.00	0.00	0.00
6	Π_u	610	610	50.64	0.00	0.00	0.00
7	Π_u	91	91	0.02	0.00	0.00	0.00
7	Π_u	91	91	0.02	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	1.272
C3	0.000	0.000	-1.272
O4	0.000	0.000	2.438
O5	0.000	0.000	-2.438

	C1	C2	C3	O4	O5
C1		1.2719	1.2719	2.4377	2.4377
C2	1.2719		2.5439	1.1657	3.7096
C3	1.2719	2.5439		3.7096	1.1657
O4	2.4377	1.1657	3.7096		4.8753
O5	2.4377	3.7096	1.1657	4.8753

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=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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