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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-264.191291
Energy at 298.15K 
HF Energy-263.346553
Nuclear repulsion energy123.183932
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/6-311G*
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 2377 0.00      
2 Σg 802 802 0.00      
3 Σu 2452 2452 4291.90      
4 Σu 1722 1722 90.83      
5 Πg 630 630 0.00      
5 Πg 630 630 0.00      
6 Πu 603 603 93.10      
6 Πu 603 603 93.10      
7 Πu 54i 54i 2.10      
7 Πu 54i 54i 2.10      

Unscaled Zero Point Vibrational Energy (zpe) 4854.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4854.6 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 MP3=FULL/6-311G*
B
0.07422

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

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 1.275
C3 0.000 0.000 -1.275
O4 0.000 0.000 2.425
O5 0.000 0.000 -2.425

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27461.27462.42512.4251
C21.27462.54921.15053.6997
C31.27462.54923.69971.1505
O42.42511.15053.69974.8502
O52.42513.69971.15054.8502

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