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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-264.122429
Energy at 298.15K 
HF Energy-263.377407
Nuclear repulsion energy123.966869
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 CISD/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 2394 2226 0.00      
2 Σg 818 760 0.00      
3 Σu 2451 2279 4648.08      
4 Σu 1743 1620 71.29      
5 Πg 643 598 0.00      
5 Πg 643 598 0.00      
6 Πu 616 573 86.26      
6 Πu 616 573 86.26      
7 Πu 50i 46i 1.04      
7 Πu 50i 46i 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 4912.1 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 4567.3 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 CISD/cc-pVTZ
B
0.07518

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.266
C3 0.000 0.000 -1.266
O4 0.000 0.000 2.410
O5 0.000 0.000 -2.410

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26611.26612.40972.4097
C21.26612.53221.14363.6758
C31.26612.53223.67581.1436
O42.40971.14363.67584.8194
O52.40973.67581.14364.8194

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