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	hartrees
Energy at 0K	-264.486045
Energy at 298.15K	-264.484335
HF Energy	-264.486045
Nuclear repulsion energy	121.058687

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	2189	2189	0.00	68.78	0.48	0.65
2	Σ_g	759	759	0.00	45.20	0.16	0.28
3	Σ_u	2372	2372	2346.58	0.00	0.00	0.00
4	Σ_u	1582	1582	113.84	0.00	0.00	0.00
5	Π_g	547	547	0.00	0.95	0.75	0.86
5	Π_g	547	547	0.00	0.95	0.75	0.86
6	Π_u	482	482	31.08	0.00	0.00	0.00
6	Π_u	482	482	31.08	0.00	0.00	0.00
7	Π_u	23	23	0.07	0.00	0.00	0.00
7	Π_u	23	23	0.07	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	1.287
C3	0.000	0.000	-1.287
O4	0.000	0.000	2.467
O5	0.000	0.000	-2.467

	C1	C2	C3	O4	O5
C1		1.2875	1.2875	2.4668	2.4668
C2	1.2875		2.5750	1.1793	3.7543
C3	1.2875	2.5750		3.7543	1.1793
O4	2.4668	1.1793	3.7543		4.9336
O5	2.4668	3.7543	1.1793	4.9336

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: PBEPBE/daug-cc-pVDZ

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	2.093
2	C	-0.201
3	C	-0.201
4	O	-0.845
5	O	-0.845

<r²>	135.062
(<r²>)^1/2	11.622

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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