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	hartrees
Energy at 0K	-264.545408
Energy at 298.15K	-264.543949
HF Energy	-264.545408
Nuclear repulsion energy	121.809808

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	2200	2184	0.00	54.23	0.36	0.53
2	Σ_g	762	757	0.00	36.14	0.23	0.37
3	Σ_u	2366	2350	2243.82	0.00	0.00	0.00
4	Σ_u	1593	1582	89.50	0.00	0.00	0.00
5	Π_g	559	555	0.00	0.69	0.75	0.86
5	Π_g	559	555	0.00	0.69	0.75	0.86
6	Π_u	528	525	39.02	0.00	0.00	0.00
6	Π_u	528	525	39.02	0.00	0.00	0.00
7	Π_u	67	66	0.04	0.00	0.00	0.00
7	Π_u	67	66	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	1.279
C3	0.000	0.000	-1.279
O4	0.000	0.000	2.452
O5	0.000	0.000	-2.452

	C1	C2	C3	O4	O5
C1		1.2792	1.2792	2.4515	2.4515
C2	1.2792		2.5584	1.1724	3.7307
C3	1.2792	2.5584		3.7307	1.1724
O4	2.4515	1.1724	3.7307		4.9031
O5	2.4515	3.7307	1.1724	4.9031

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: PBEPBEultrafine/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	-0.095
2	C	0.175
3	C	0.175
4	O	-0.127
5	O	-0.127

<r²>	133.327
(<r²>)^1/2	11.547

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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