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	hartrees
Energy at 0K	-264.839256
Energy at 298.15K	-264.837821
HF Energy	-264.839256
Nuclear repulsion energy	122.556896

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	58.44	0.41	0.58
2	Σ_g	777	777	0.00	38.85	0.21	0.34
3	Σ_u	2388	2388	2748.01	0.00	0.00	0.00
4	Σ_u	1630	1630	101.32	0.00	0.00	0.00
5	Π_g	583	583	0.00	0.53	0.75	0.86
5	Π_g	583	583	0.00	0.53	0.75	0.86
6	Π_u	548	548	48.44	0.00	0.00	0.00
6	Π_u	548	548	48.44	0.00	0.00	0.00
7	Π_u	59	59	0.13	0.00	0.00	0.00
7	Π_u	59	59	0.13	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	2.437
O5	0.000	0.000	-2.437

	C1	C2	C3	O4	O5
C1		1.2736	1.2736	2.4368	2.4368
C2	1.2736		2.5472	1.1632	3.7104
C3	1.2736	2.5472		3.7104	1.1632
O4	2.4368	1.1632	3.7104		4.8736
O5	2.4368	3.7104	1.1632	4.8736

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/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.307
2	C	0.276
3	C	0.276
4	O	-0.123
5	O	-0.123

<r²>	132.066
(<r²>)^1/2	11.492

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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