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

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-189.083946
Energy at 298.15K-189.081611
HF Energy-188.389776
Nuclear repulsion energy75.939026
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)/cc-pVTZ
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 2285 2168        
2 Σ 1913 1815        
3 Σ 939 891        
4 Π 581 551        
4 Π 581 551        
5 Π 128 121        
5 Π 127 120        

Unscaled Zero Point Vibrational Energy (zpe) 3277.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3108.5 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)/cc-pVTZ
B
0.15798

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.044
C2 0.000 0.000 -0.762
C3 0.000 0.000 0.542
O4 0.000 0.000 1.698

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28182.58523.7414
C21.28181.30352.4596
C32.58521.30351.1561
O43.74142.45961.1561

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