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

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-262.373948
Energy at 298.15K-262.372789
HF Energy-261.791998
Nuclear repulsion energy119.212039
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 MP4/3-21G
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 1998 1937        
2 Σg 715 693        
3 Σu 2347 2276        
4 Σu 1425 1382        
5 Πg 593 575        
5 Πg 593 575        
6 Πu 685 664        
6 Πu 685 664        
7 Πu 97 94        
7 Πu 97 94        

Unscaled Zero Point Vibrational Energy (zpe) 4616.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 4477.5 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 MP4/3-21G
B
0.07024

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

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 1.282
C3 0.000 0.000 -1.282
O4 0.000 0.000 2.504
O5 0.000 0.000 -2.504

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28241.28242.50382.5038
C21.28242.56471.22143.7861
C31.28242.56473.78611.2214
O42.50381.22143.78615.0076
O52.50383.78611.22145.0076

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