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

using model chemistry: CCSD=FULL/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=FULL/cc-pVQZ
 hartrees
Energy at 0K-189.204795
Energy at 298.15K-189.202541
HF Energy-188.406274
Nuclear repulsion energy76.888910
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=FULL/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 2371 2371 1978.72      
2 Σ 2022 2022 72.17      
3 Σ 981 981 0.23      
4 Π 624 624 30.23      
4 Π 624 624 30.23      
5 Π 134 134 4.75      
5 Π 134 134 4.75      

Unscaled Zero Point Vibrational Energy (zpe) 3445.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3445.4 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=FULL/cc-pVQZ
B
0.16177

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.018
C2 0.000 0.000 -0.757
C3 0.000 0.000 0.539
O4 0.000 0.000 1.677

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26162.55723.6951
C21.26161.29562.4335
C32.55721.29561.1379
O43.69512.43351.1379

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