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

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-263.640567
Energy at 298.15K 
HF Energy-263.135579
Nuclear repulsion energy120.596761
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/6-31G
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 2197 2108 0.00      
2 Σg 770 739 0.00      
3 Σu 2363 2267 3949.44      
4 Σu 1583 1519 266.62      
5 Πg 513 492 0.00      
5 Πg 513 492 0.00      
6 Πu 403 387 81.83      
6 Πu 403 387 81.83      
7 Πu 178i 171i 8.53      
7 Πu 178i 171i 8.53      

Unscaled Zero Point Vibrational Energy (zpe) 4193.9 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4024.1 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/6-31G
B
0.07155

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

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 1.284
C3 0.000 0.000 -1.284
O4 0.000 0.000 2.476
O5 0.000 0.000 -2.476

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28391.28392.47562.4756
C21.28392.56791.19173.7595
C31.28392.56793.75951.1917
O42.47561.19173.75954.9512
O52.47563.75951.19174.9512

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