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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-264.115733
Energy at 298.15K 
HF Energy-263.366487
Nuclear repulsion energy123.145369
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/TZVP
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 2336 2215 0.00      
2 Σg 800 758 0.00      
3 Σu 2423 2297 4542.15      
4 Σu 1700 1612 101.45      
5 Πg 602 570 0.00      
5 Πg 602 570 0.00      
6 Πu 517 490 90.98      
6 Πu 517 490 90.98      
7 Πu 172i 163i 7.87      
7 Πu 172i 163i 7.87      

Unscaled Zero Point Vibrational Energy (zpe) 4576.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4338.1 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/TZVP
B
0.07427

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

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 1.271
C3 0.000 0.000 -1.271
O4 0.000 0.000 2.425
O5 0.000 0.000 -2.425

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27121.27122.42552.4255
C21.27122.54241.15433.6967
C31.27122.54243.69671.1543
O42.42551.15433.69674.8509
O52.42553.69671.15434.8509

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