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All results from a given calculation for C3O (Tricarbon monoxide)

using model chemistry: CCSD(T)/aug-cc-pVQZ

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)/aug-cc-pVQZ
 hartrees
Energy at 0K-189.138481
Energy at 298.15K-189.136104
HF Energy-188.403915
Nuclear repulsion energy76.180070
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)/aug-cc-pVQZ
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 2297 2208        
2 Σ 1932 1858        
3 Σ 945 909        
4 Π 587 564        
4 Π 587 564        
5 Π 113 109        
5 Π 113 109        

Unscaled Zero Point Vibrational Energy (zpe) 3287.0 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 3160.1 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)/aug-cc-pVQZ
B
0.15898

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.037
C2 0.000 0.000 -0.760
C3 0.000 0.000 0.541
O4 0.000 0.000 1.692

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27642.57793.7290
C21.27641.30152.4526
C32.57791.30151.1511
O43.72902.45261.1511

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