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

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-264.271720
Energy at 298.15K 
HF Energy-263.377600
Nuclear repulsion energy122.870666
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2291 2189 0.00      
2 Σg 787 752 0.00      
3 Σu 2381 2276 4194.69      
4 Σu 1669 1595 99.93      
5 Πg 603 577 0.00      
5 Πg 603 577 0.00      
6 Πu 550 526 52.93      
6 Πu 550 526 52.93      
7 Πu 91i 87i 0.68      
7 Πu 91i 87i 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 4625.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4421.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
B
0.07393

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.274
C3 0.000 0.000 -1.274
O4 0.000 0.000 2.431
O5 0.000 0.000 -2.431

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27441.27442.43092.4309
C21.27442.54881.15653.7053
C31.27442.54883.70531.1565
O42.43091.15653.70534.8619
O52.43093.70531.15654.8619

picture of Carbon suboxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 180.000 C1 C3 O5 180.000
C2 C1 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability