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	hartrees
Energy at 0K	-264.802954
Energy at 298.15K	-264.801603
HF Energy	-264.802954
Nuclear repulsion energy	122.454648

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	2257	2257	0.00	46.38	0.32	0.48
2	Σ_g	778	778	0.00	34.54	0.25	0.40
3	Σ_u	2411	2411	2618.30	0.00	0.00	0.00
4	Σ_u	1633	1633	104.74	0.00	0.00	0.00
5	Π_g	589	589	0.00	0.26	0.75	0.86
5	Π_g	589	589	0.00	0.26	0.75	0.86
6	Π_u	567	567	65.13	0.00	0.00	0.00
6	Π_u	567	567	65.13	0.00	0.00	0.00
7	Π_u	71	71	0.38	0.00	0.00	0.00
7	Π_u	71	71	0.38	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	2.439
O5	0.000	0.000	-2.439

	C1	C2	C3	O4	O5
C1		1.2740	1.2740	2.4388	2.4388
C2	1.2740		2.5480	1.1648	3.7127
C3	1.2740	2.5480		3.7127	1.1648
O4	2.4388	1.1648	3.7127		4.8775
O5	2.4388	3.7127	1.1648	4.8775

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: TPSSh/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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Number	Element	Mulliken
1	C	-0.107
2	C	0.264
3	C	0.264
4	O	-0.210
5	O	-0.210

<r²>	132.123
(<r²>)^1/2	11.494

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

using model chemistry: TPSSh/6-311G**

States and conformations

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