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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-113.652258
Energy at 298.15K-113.652103
HF Energy-113.250683
Nuclear repulsion energy25.890213
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 CCSD(T)/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 A' 3491 3385        
2 A' 1395 1353        
3 A' 1146 1111        

Unscaled Zero Point Vibrational Energy (zpe) 3016.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2924.7 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 CCSD(T)/cc-pVQZ
ABC
23.06296 1.39388 1.31444

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.792 0.000
O2 0.060 -0.486 0.000
H3 -0.841 -0.864 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27821.8854
O21.27820.9769
H31.88540.9769

picture of Hydroxymethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability