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	hartrees
Energy at 0K	-264.319137
Energy at 298.15K	-264.317666
HF Energy	-264.124645
Nuclear repulsion energy	120.424295

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	2140	2140	0.00	42.33	0.28	0.44
2	Σ_g	756	756	0.00	49.21	0.28	0.44
3	Σ_u	2400	2400	2101.95	0.00	0.00	0.00
4	Σ_u	1530	1530	150.04	0.00	0.00	0.00
5	Π_g	509	509	0.00	0.00	0.75	0.86
5	Π_g	509	509	0.00	0.00	0.75	0.86
6	Π_u	491	491	56.42	0.00	0.00	0.00
6	Π_u	491	491	56.42	0.00	0.00	0.00
7	Π_u	104	104	0.02	0.00	0.00	0.00
7	Π_u	104	104	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	1.279
C3	0.000	0.000	-1.279
O4	0.000	0.000	2.479
O5	0.000	0.000	-2.479

	C1	C2	C3	O4	O5
C1		1.2792	1.2792	2.4788	2.4788
C2	1.2792		2.5585	1.1995	3.7580
C3	1.2792	2.5585		3.7580	1.1995
O4	2.4788	1.1995	3.7580		4.9576
O5	2.4788	3.7580	1.1995	4.9576

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	0.296
2	C	0.120
3	C	0.120
4	O	-0.268
5	O	-0.268

<r²>	136.189
(<r²>)^1/2	11.670

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)