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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-264.074459
Energy at 298.15K-264.073162
HF Energy-263.266220
Nuclear repulsion energy120.558919
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=FULL/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 2134 2052        
2 Σg 749 720        
3 Σu 2396 2304        
4 Σu 1532 1473        
5 Πg 555 534        
5 Πg 555 534        
6 Πu 547 526        
6 Πu 547 526        
7 Πu 116 111        
7 Πu 116 111        

Unscaled Zero Point Vibrational Energy (zpe) 4623.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4445.8 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=FULL/6-31G*
B
0.07150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 2.477
O5 0.000 0.000 -2.477

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28401.28402.47662.4766
C21.28402.56791.19263.7605
C31.28402.56793.76051.1926
O42.47661.19263.76054.9532
O52.47663.76051.19264.9532

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