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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVDZ
 hartrees
Energy at 0K-188.911466
Energy at 298.15K-188.909176
HF Energy-188.339568
Nuclear repulsion energy75.281973
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(TQ)/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 2333 2333        
2 Σ 1955 1955        
3 Σ 947 947        
4 Π 589 589        
4 Π 589 589        
5 Π 138 138        
5 Π 138 138        

Unscaled Zero Point Vibrational Energy (zpe) 3345.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3345.2 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(TQ)/cc-pVDZ
B
0.15506

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.064
C2 0.000 0.000 -0.769
C3 0.000 0.000 0.551
O4 0.000 0.000 1.711

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29492.61543.7754
C21.29491.32062.4805
C32.61541.32061.1600
O43.77542.48051.1600

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