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

using model chemistry: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-264.128563
Energy at 298.15K 
HF Energy-263.300129
Nuclear repulsion energy119.867244
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 MP4/6-31G*
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 2128 2079        
2 Σg 747 730        
3 Σu 2390 2335        
4 Σu 1527 1492        
5 Πg 547 534        
5 Πg 547 534        
6 Πu 521 509        
6 Πu 521 509        
7 Πu 101 98        
7 Πu 101 98        

Unscaled Zero Point Vibrational Energy (zpe) 4564.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 4459.1 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 MP4/aug-cc-pVDZ
B
0.07055

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-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 1.298
C3 0.000 0.000 -1.298
O4 0.000 0.000 2.491
O5 0.000 0.000 -2.491

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.29841.29842.49102.4910
C21.29842.59681.19253.7894
C31.29842.59683.78941.1925
O42.49101.19253.78944.9819
O52.49103.78941.19254.9819

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