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

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-264.111807
Energy at 298.15K 
HF Energy-263.367315
Nuclear repulsion energy123.407052
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/TZVP
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 2375 2221 0.00      
2 Σg 808 756 0.00      
3 Σu 2444 2285 4691.01      
4 Σu 1728 1616 113.77      
5 Πg 604 565 0.00      
5 Πg 604 565 0.00      
6 Πu 513 479 92.35      
6 Πu 513 479 92.35      
7 Πu 181i 169i 8.42      
7 Πu 181i 169i 8.42      

Unscaled Zero Point Vibrational Energy (zpe) 4613.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4314.3 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/TZVP
B
0.07455

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

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 1.270
C3 0.000 0.000 -1.270
O4 0.000 0.000 2.420
O5 0.000 0.000 -2.420

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27011.27012.42052.4205
C21.27012.54021.15043.6906
C31.27012.54023.69061.1504
O42.42051.15043.69064.8410
O52.42053.69061.15044.8410

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