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	hartrees
Energy at 0K	-264.522596
Energy at 298.15K	-264.521058
HF Energy	-264.522596
Nuclear repulsion energy	123.111874

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	2303	2303	0.00	67.56	0.48	0.65
2	Σ_g	791	791	0.00	41.48	0.17	0.29
3	Σ_u	2420	2420	3240.95	0.00	0.00	0.00
4	Σ_u	1673	1673	88.66	0.00	0.00	0.00
5	Π_g	602	602	0.00	0.75	0.75	0.86
5	Π_g	602	602	0.00	0.75	0.75	0.86
6	Π_u	573	573	47.23	0.00	0.00	0.00
6	Π_u	573	573	47.23	0.00	0.00	0.00
7	Π_u	15	15	0.04	0.00	0.00	0.00
7	Π_u	15	15	0.04	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	2.426
O5	0.000	0.000	-2.426

	C1	C2	C3	O4	O5
C1		1.2712	1.2712	2.4261	2.4261
C2	1.2712		2.5423	1.1549	3.6972
C3	1.2712	2.5423		3.6972	1.1549
O4	2.4261	1.1549	3.6972		4.8522
O5	2.4261	3.6972	1.1549	4.8522

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: PBE1PBE/6-311+G(3df,2p)

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	0.528
2	C	0.430
3	C	0.430
4	O	-0.694
5	O	-0.694

<r²>	131.292
(<r²>)^1/2	11.458

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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