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	hartrees
Energy at 0K	-264.657892
Energy at 298.15K
HF Energy	-264.657892
Nuclear repulsion energy	122.443941

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	2300	2300	0.00	68.00	0.51	0.68
2	Σ_g	789	789	0.00	44.97	0.16	0.27
3	Σ_u	2423	2423	3603.05	0.00	0.00	0.00
4	Σ_u	1669	1669	100.19	0.00	0.00	0.00
5	Π_g	595	595	0.00	0.94	0.75	0.86
5	Π_g	595	595	0.00	0.94	0.75	0.86
6	Π_u	542	542	49.89	0.00	0.00	0.00
6	Π_u	542	542	49.89	0.00	0.00	0.00
7	Π_u	67i	67i	0.40	0.00	0.00	0.00
7	Π_u	67i	67i	0.40	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	1.279
C3	0.000	0.000	-1.279
O4	0.000	0.000	2.439
O5	0.000	0.000	-2.439

	C1	C2	C3	O4	O5
C1		1.2790	1.2790	2.4394	2.4394
C2	1.2790		2.5579	1.1605	3.7184
C3	1.2790	2.5579		3.7184	1.1605
O4	2.4394	1.1605	3.7184		4.8788
O5	2.4394	3.7184	1.1605	4.8788

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: wB97X-D/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	1.998
2	C	-0.220
3	C	-0.220
4	O	-0.779
5	O	-0.779

<r²>	132.614
(<r²>)^1/2	11.516

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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