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	hartrees
Energy at 0K	-264.464977
Energy at 298.15K
HF Energy	-264.464977
Nuclear repulsion energy	122.290801

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	2293	2205	0.00	67.25	0.49	0.66
2	Σ_g	789	759	0.00	43.06	0.17	0.29
3	Σ_u	2433	2340	3189.66	0.00	0.00	0.00
4	Σ_u	1662	1598	110.67	0.00	0.00	0.00
5	Π_g	587	564	0.00	0.91	0.75	0.86
5	Π_g	587	564	0.00	0.91	0.75	0.86
6	Π_u	537	516	44.47	0.00	0.00	0.00
6	Π_u	537	516	44.47	0.00	0.00	0.00
7	Π_u	46i	45i	0.13	0.00	0.00	0.00
7	Π_u	46i	45i	0.13	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	1.280
C3	0.000	0.000	-1.280
O4	0.000	0.000	2.442
O5	0.000	0.000	-2.442

	C1	C2	C3	O4	O5
C1		1.2796	1.2796	2.4424	2.4424
C2	1.2796		2.5592	1.1628	3.7220
C3	1.2796	2.5592		3.7220	1.1628
O4	2.4424	1.1628	3.7220		4.8848
O5	2.4424	3.7220	1.1628	4.8848

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/aug-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	0.529
2	C	0.132
3	C	0.132
4	O	-0.397
5	O	-0.397

<r²>	132.897
(<r²>)^1/2	11.528

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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