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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-264.308831
Energy at 298.15K
HF Energy	-263.372033
Nuclear repulsion energy	122.188339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2242	2185
2	Σ_g	771	752
3	Σ_u	2387	2327
4	Σ_u	1622	1581
5	Π_g	584	569
5	Π_g	584	569
6	Π_u	538	524
6	Π_u	538	524
7	Π_u	33i	32i
7	Π_u	33i	32i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.278
C3	0.000	0.000	-1.278
O4	0.000	0.000	2.444
O5	0.000	0.000	-2.444

	C1	C2	C3	O4	O5
C1		1.2783	1.2783	2.4440	2.4440
C2	1.2783		2.5565	1.1657	3.7223
C3	1.2783	2.5565		3.7223	1.1657
O4	2.4440	1.1657	3.7223		4.8880
O5	2.4440	3.7223	1.1657	4.8880

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-264.308941
Energy at 298.15K	-264.307883
HF Energy	-263.372796
Nuclear repulsion energy	122.560158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2239	2182
2	A₁	815	794
3	A₁	553	539
4	A₁	56	54
5	A₂	587	572
6	B₁	546	532
7	B₂	2348	2289
8	B₂	1601	1560
9	B₂	585	571

Atom	y (Å)	z (Å)
C1	0.000	0.321
C2	1.254	0.039
C3	-1.254	0.039
O4	2.402	-0.150
O5	-2.402	-0.150

	C1	C2	C3	O4	O5
C1		1.2848	1.2848	2.4481	2.4481
C2	1.2848		2.5070	1.1644	3.6608
C3	1.2848	2.5070		3.6608	1.1644
O4	2.4481	1.1644	3.6608		4.8048
O5	2.4481	3.6608	1.1644	4.8048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	180.000		C1	C3	O5	180.000
C2	C1	C3	180.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	176.688		C1	C3	O5	176.688
C2	C1	C3	154.663

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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