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	hartrees
Energy at 0K	-264.745035
Energy at 298.15K	-264.743660
HF Energy	-264.745035
Nuclear repulsion energy	123.240645

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	2304	2304	0.00	58.51	0.42	0.59
2	Σ_g	791	791	0.00	38.34	0.21	0.34
3	Σ_u	2419	2419	3210.92	0.00	0.00	0.00
4	Σ_u	1674	1674	87.56	0.00	0.00	0.00
5	Π_g	599	599	0.00	0.52	0.75	0.86
5	Π_g	599	599	0.00	0.52	0.75	0.86
6	Π_u	580	580	58.11	0.00	0.00	0.00
6	Π_u	580	580	58.11	0.00	0.00	0.00
7	Π_u	57	57	0.14	0.00	0.00	0.00
7	Π_u	57	57	0.14	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	1.270
C3	0.000	0.000	-1.270
O4	0.000	0.000	2.424
O5	0.000	0.000	-2.424

	C1	C2	C3	O4	O5
C1		1.2700	1.2700	2.4236	2.4236
C2	1.2700		2.5400	1.1536	3.6936
C3	1.2700	2.5400		3.6936	1.1536
O4	2.4236	1.1536	3.6936		4.8472
O5	2.4236	3.6936	1.1536	4.8472

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: B1B95/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	-0.468
2	C	0.394
3	C	0.394
4	O	-0.160
5	O	-0.160

<r²>	130.918
(<r²>)^1/2	11.442

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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