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

using model chemistry: QCISD/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-151.038176
Energy at 298.15K-151.036613
HF Energy-150.530038
Nuclear repulsion energy46.058102
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/aug-cc-pVQZ
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 2064 2064 226.94      
2 Σ 1101 1101 9.44      
3 Π 410 410 38.83      
3 Π 410 410 38.83      

Unscaled Zero Point Vibrational Energy (zpe) 1992.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1992.8 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/aug-cc-pVQZ
B
0.38748

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.416
C2 0.000 0.000 -0.053
O3 0.000 0.000 1.102

Atom - Atom Distances (Å)
  C1 C2 O3
C11.36222.5176
C21.36221.1554
O32.51761.1554

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