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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-188.973430
Energy at 298.15K-188.971070
HF Energy-188.368238
Nuclear repulsion energy75.764216
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)/6-311G*
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 2305 2219        
2 Σ 1921 1849        
3 Σ 937 902        
4 Π 595 572        
4 Π 595 572        
5 Π 118 113        
5 Π 118 113        

Unscaled Zero Point Vibrational Energy (zpe) 3293.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3170.4 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(T)/6-311G*
B
0.15722

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.049
C2 0.000 0.000 -0.763
C3 0.000 0.000 0.545
O4 0.000 0.000 1.701

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28662.59413.7504
C21.28661.30752.4638
C32.59411.30751.1563
O43.75042.46381.1563

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