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All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at QCISD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-151.177546
Energy at 298.15K-151.175920
HF Energy-150.518891
Nuclear repulsion energy45.790369
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/cc-pCVTZ
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 2018 2018        
2 Σ 1076 1076        
3 Π 378 378        
3 Π 378 378        

Unscaled Zero Point Vibrational Energy (zpe) 1924.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1924.6 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/cc-pCVTZ
B
0.38329

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.423
C2 0.000 0.000 -0.055
O3 0.000 0.000 1.108

Atom - Atom Distances (Å)
  C1 C2 O3
C11.36812.5313
C21.36811.1632
O32.53131.1632

picture of Dicarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability