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

using model chemistry: QCISD(T)/6-31G*

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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-188.896261
Energy at 298.15K-188.893942
HF Energy-188.320401
Nuclear repulsion energy75.384294
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 QCISD(T)/6-31G*
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 2298 2205        
2 Σ 1916 1838        
3 Σ 948 909        
4 Π 574 550        
4 Π 574 550        
5 Π 140 134        
5 Π 140 134        

Unscaled Zero Point Vibrational Energy (zpe) 3294.2 cm-1
Scaled (by 0.9593) 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 QCISD(T)/6-31G*
B
0.15596

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.056
C2 0.000 0.000 -0.766
C3 0.000 0.000 0.541
O4 0.000 0.000 1.711

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29032.59693.7669
C21.29031.30672.4766
C32.59691.30671.1699
O43.76692.47661.1699

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