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/6-31G

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/6-31G
 hartrees
Energy at 0K-263.659060
Energy at 298.15K 
HF Energy-263.132736
Nuclear repulsion energy120.016175
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/6-31G
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 2112 2035 0.00      
2 Σg 752 725 0.00      
3 Σu 2313 2229 2928.53      
4 Σu 1516 1461 234.82      
5 Πg 499 481 0.00      
5 Πg 499 481 0.00      
6 Πu 391 377 77.57      
6 Πu 391 377 77.57      
7 Πu 167i 161i 7.63      
7 Πu 167i 161i 7.63      

Unscaled Zero Point Vibrational Energy (zpe) 4069.8 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3921.6 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 QCISD/6-31G
B
0.07095

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

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 1.286
C3 0.000 0.000 -1.286
O4 0.000 0.000 2.487
O5 0.000 0.000 -2.487

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28571.28572.48732.4873
C21.28572.57141.20163.7730
C31.28572.57143.77301.2016
O42.48731.20163.77304.9746
O52.48733.77301.20164.9746

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