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

using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-264.276847
Energy at 298.15K 
HF Energy-263.376885
Nuclear repulsion energy122.698182
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 QCISD/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 2262 2177 0.00      
2 Σg 782 753 0.00      
3 Σu 2359 2271 3839.13      
4 Σu 1649 1587 101.85      
5 Πg 598 575 0.00      
5 Πg 598 575 0.00      
6 Πu 544 524 52.01      
6 Πu 544 524 52.01      
7 Πu 90i 87i 0.69      
7 Πu 90i 87i 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 4578.4 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 4406.2 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 QCISD/aug-cc-pVTZ
B
0.07376

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.275
C3 0.000 0.000 -1.275
O4 0.000 0.000 2.434
O5 0.000 0.000 -2.434

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27481.27482.43422.4342
C21.27482.54961.15943.7090
C31.27482.54963.70901.1594
O42.43421.15943.70904.8684
O52.43423.70901.15944.8684

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