return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-264.076671
Energy at 298.15K 
HF Energy-263.310978
Nuclear repulsion energy121.336389
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 QCISD/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 2226 2226 0.00      
2 Σg 773 773 0.00      
3 Σu 2341 2341 3749.77      
4 Σu 1620 1620 122.32      
5 Πg 601 601 0.00      
5 Πg 601 601 0.00      
6 Πu 536 536 49.86      
6 Πu 536 536 49.86      
7 Πu 117i 117i 1.15      
7 Πu 117i 117i 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 4500.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4500.5 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 QCISD/daug-cc-pVDZ
B
0.07210

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.291
C3 0.000 0.000 -1.291
O4 0.000 0.000 2.462
O5 0.000 0.000 -2.462

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.29051.29052.46172.4617
C21.29052.58111.17113.7522
C31.29052.58113.75221.1711
O42.46171.17113.75224.9233
O52.46173.75221.17114.9233

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