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

using model chemistry: CID/daug-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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-263.950377
Energy at 298.15K 
HF Energy-263.315820
Nuclear repulsion energy122.760883
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 CID/daug-cc-pVDZ
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 2361 2361 0.00      
2 Σg 809 809 0.00      
3 Σu 2429 2429 4886.73      
4 Σu 1721 1721 102.72      
5 Πg 642 642 0.00      
5 Πg 642 642 0.00      
6 Πu 592 592 66.13      
6 Πu 592 592 66.13      
7 Πu 104i 104i 0.99      
7 Πu 104i 104i 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 4789.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4789.9 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 CID/daug-cc-pVDZ
B
0.07368

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-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 1.280
C3 0.000 0.000 -1.280
O4 0.000 0.000 2.434
O5 0.000 0.000 -2.434

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28041.28042.43362.4336
C21.28042.56071.15323.7139
C31.28042.56073.71391.1532
O42.43361.15323.71394.8671
O52.43363.71391.15324.8671

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