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

using model chemistry: CISD/cc-pVDZ

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 CISD/cc-pVDZ
 hartrees
Energy at 0K-263.918286
Energy at 298.15K-263.917002
HF Energy-263.302509
Nuclear repulsion energy122.671070
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 CISD/cc-pVDZ
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 2377 2191 0.00      
2 Σg 816 752 0.00      
3 Σu 2452 2260 4232.04      
4 Σu 1729 1594 95.32      
5 Πg 638 588 0.00      
5 Πg 638 588 0.00      
6 Πu 623 575 103.05      
6 Πu 623 575 103.05      
7 Πu 52 48 1.55      
7 Πu 52 48 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 5000.6 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4609.6 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 CISD/cc-pVDZ
B
0.07357

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

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 1.281
C3 0.000 0.000 -1.281
O4 0.000 0.000 2.435
O5 0.000 0.000 -2.435

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28131.28132.43542.4354
C21.28132.56261.15413.7167
C31.28132.56263.71671.1541
O42.43541.15413.71674.8707
O52.43543.71671.15414.8707

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