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

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.891066
Energy at 298.15K-188.888829
HF Energy-188.341391
Nuclear repulsion energy75.644554
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-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 2346 2346 1755.02      
2 Σ 1990 1990 43.99      
3 Σ 966 966 0.02      
4 Π 609 609 37.55      
4 Π 609 609 37.55      
5 Π 146 146 2.47      
5 Π 146 146 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 3405.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3405.7 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-pVDZ
B
0.15650

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.054
C2 0.000 0.000 -0.767
C3 0.000 0.000 0.550
O4 0.000 0.000 1.703

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28712.60353.7574
C21.28711.31642.4703
C32.60351.31641.1539
O43.75742.47031.1539

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