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	hartrees
Energy at 0K	-264.828788
Energy at 298.15K	-264.827322
HF Energy	-264.828788
Nuclear repulsion energy	122.836199

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	2256	2256	0.00	69.08	0.50	0.67
2	Σ_g	782	782	0.00	43.32	0.16	0.27
3	Σ_u	2379	2379	3114.67	0.00	0.00	0.00
4	Σ_u	1643	1643	106.07	0.00	0.00	0.00
5	Π_g	588	588	0.00	0.93	0.75	0.86
5	Π_g	588	588	0.00	0.93	0.75	0.86
6	Π_u	560	560	44.74	0.00	0.00	0.00
6	Π_u	560	560	44.74	0.00	0.00	0.00
7	Π_u	45	45	0.01	0.00	0.00	0.00
7	Π_u	45	45	0.01	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	1.271
C3	0.000	0.000	-1.271
O4	0.000	0.000	2.431
O5	0.000	0.000	-2.431

	C1	C2	C3	O4	O5
C1		1.2714	1.2714	2.4313	2.4313
C2	1.2714		2.5428	1.1599	3.7027
C3	1.2714	2.5428		3.7027	1.1599
O4	2.4313	1.1599	3.7027		4.8626
O5	2.4313	3.7027	1.1599	4.8626

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: B3LYPultrafine/daug-cc-pVTZ

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	-0.657
2	C	1.327
3	C	1.327
4	O	-0.998
5	O	-0.998

<r²>	131.874
(<r²>)^1/2	11.484

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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