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	hartrees
Energy at 0K	-264.528052
Energy at 298.15K	-264.526570
HF Energy	-264.528052
Nuclear repulsion energy	123.030752

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	2295	2295	0.00	67.27	0.50	0.67
2	Σ_g	790	790	0.00	42.60	0.16	0.27
3	Σ_u	2412	2412	3223.26	0.00	0.00	0.00
4	Σ_u	1668	1668	90.31	0.00	0.00	0.00
5	Π_g	597	597	0.00	0.93	0.75	0.86
5	Π_g	597	597	0.00	0.93	0.75	0.86
6	Π_u	568	568	46.08	0.00	0.00	0.00
6	Π_u	568	568	46.08	0.00	0.00	0.00
7	Π_u	34	34	0.05	0.00	0.00	0.00
7	Π_u	34	34	0.05	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	2.428
O5	0.000	0.000	-2.428

	C1	C2	C3	O4	O5
C1		1.2714	1.2714	2.4276	2.4276
C2	1.2714		2.5428	1.1563	3.6990
C3	1.2714	2.5428		3.6990	1.1563
O4	2.4276	1.1563	3.6990		4.8553
O5	2.4276	3.6990	1.1563	4.8553

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/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	-0.636
2	C	1.261
3	C	1.261
4	O	-0.943
5	O	-0.943

<r²>	131.396
(<r²>)^1/2	11.463

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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