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

using model chemistry: MP4/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 MP4/cc-pCVTZ
 hartrees
Energy at 0K-151.027222
Energy at 298.15K-151.025647
HF Energy-150.518014
Nuclear repulsion energy45.599453
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 MP4/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 2028 2028        
2 Σ 1048 1048        
3 Π 406 406        
3 Π 405 405        

Unscaled Zero Point Vibrational Energy (zpe) 1943.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1943.4 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 MP4/cc-pCVTZ
B
0.37966

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.430
C2 0.000 0.000 -0.054
O3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  C1 C2 O3
C11.37652.5434
C21.37651.1669
O32.54341.1669

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