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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-263.997183
Energy at 298.15K-263.996072
HF Energy-263.282144
Nuclear repulsion energy122.113751
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/6-31+G**
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 2311 2178 0.00      
2 Σg 797 751 0.00      
3 Σu 2410 2271 4568.70      
4 Σu 1681 1584 130.72      
5 Πg 597 563 0.00      
5 Πg 597 563 0.00      
6 Πu 612 577 82.18      
6 Πu 612 577 82.18      
7 Πu 121 114 0.14      
7 Πu 121 114 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 4930.0 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4645.5 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/6-31+G**
B
0.07312

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

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 1.278
C3 0.000 0.000 -1.278
O4 0.000 0.000 2.446
O5 0.000 0.000 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27821.27822.44562.4456
C21.27822.55651.16743.7239
C31.27822.55653.72391.1674
O42.44561.16743.72394.8913
O52.44563.72391.16744.8913

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