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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-264.024207
Energy at 298.15K-264.022812
HF Energy-263.301193
Nuclear repulsion energy122.141964
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 MP3=FULL/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 2359 2218 0.00      
2 Σg 804 756 0.00      
3 Σu 2444 2298 4047.59      
4 Σu 1713 1610 111.39      
5 Πg 617 580 0.00      
5 Πg 617 580 0.00      
6 Πu 591 556 85.02      
6 Πu 591 556 85.02      
7 Πu 40 38 1.55      
7 Πu 40 38 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 4907.5 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4614.5 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 MP3=FULL/cc-pVDZ
B
0.07294

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.287
C3 0.000 0.000 -1.287
O4 0.000 0.000 2.446
O5 0.000 0.000 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28691.28692.44592.4459
C21.28692.57381.15903.7328
C31.28692.57383.73281.1590
O42.44591.15903.73284.8918
O52.44593.73281.15904.8918

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