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

using model chemistry: CCD/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-264.263757
Energy at 298.15K 
HF Energy-263.378804
Nuclear repulsion energy123.060502
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/daug-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 2316 2316 0.00      
2 Σg 792 792 0.00      
3 Σu 2397 2397 4518.62      
4 Σu 1684 1684 90.11      
5 Πg 612 612 0.00      
5 Πg 612 612 0.00      
6 Πu 545 545 53.42      
6 Πu 545 545 53.42      
7 Πu 107i 107i 0.99      
7 Πu 107i 107i 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 4644.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4644.3 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 CCD/daug-cc-pVTZ
B
0.07413

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-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 2.427
O5 0.000 0.000 -2.427

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27371.27372.42732.4273
C21.27372.54741.15363.7010
C31.27372.54743.70101.1536
O42.42731.15363.70104.8546
O52.42733.70101.15364.8546

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