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

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-264.246041
Energy at 298.15K 
HF Energy-263.375605
Nuclear repulsion energy123.107410
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 CCD/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 2330 2175 0.00      
2 Σg 795 743 0.00      
3 Σu 2418 2258 4275.86      
4 Σu 1693 1580 82.45      
5 Πg 616 575 0.00      
5 Πg 616 575 0.00      
6 Πu 578 540 69.29      
6 Πu 578 540 69.29      
7 Πu 52i 49i 1.08      
7 Πu 52i 49i 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 4760.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4444.4 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 CCD/cc-pVTZ
B
0.07419

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.273
C3 0.000 0.000 -1.273
O4 0.000 0.000 2.426
O5 0.000 0.000 -2.426

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27311.27312.42642.4264
C21.27312.54611.15333.6994
C31.27312.54613.69941.1533
O42.42641.15333.69944.8527
O52.42643.69941.15334.8527

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