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

using model chemistry: QCISD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-188.913222
Energy at 298.15K-188.910967
HF Energy-188.320816
Nuclear repulsion energy75.470820
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)=FULL/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 2305 2305        
2 Σ 1922 1922        
3 Σ 950 950        
4 Π 589 589        
4 Π 589 589        
5 Π 153 153        
5 Π 153 153        

Unscaled Zero Point Vibrational Energy (zpe) 3330.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3330.8 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)=FULL/6-31G*
B
0.15633

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.053
C2 0.000 0.000 -0.765
C3 0.000 0.000 0.540
O4 0.000 0.000 1.709

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28852.59353.7624
C21.28851.30502.4739
C32.59351.30501.1689
O43.76242.47391.1689

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