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 C3O (Tricarbon monoxide)

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-188.914534
Energy at 298.15K-188.912250
HF Energy-188.338448
Nuclear repulsion energy75.116923
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 CCSD(T)/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 Σ 2290 2241        
2 Σ 1912 1872        
3 Σ 937 917        
4 Π 584 572        
4 Π 584 572        
5 Π 143 140        
5 Π 143 140        

Unscaled Zero Point Vibrational Energy (zpe) 3296.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3226.1 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 CCSD(T)/cc-pVDZ
B
0.15447

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.068
C2 0.000 0.000 -0.769
C3 0.000 0.000 0.551
O4 0.000 0.000 1.715

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29932.61933.7835
C21.29931.32002.4843
C32.61931.32001.1643
O43.78352.48431.1643

picture of Tricarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C3 O4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability