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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD(TQ)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(TQ)/cc-pVTZ
 hartrees
Energy at 0K-113.618862
Energy at 298.15K-113.618707
HF Energy-113.241940
Nuclear repulsion energy25.816673
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-pVTZ
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' 3483 3483        
2 A' 1399 1399        
3 A' 1150 1150        

Unscaled Zero Point Vibrational Energy (zpe) 3015.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3015.9 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-pVTZ
ABC
22.78846 1.38654 1.30702

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.794 0.000
O2 0.060 -0.488 0.000
H3 -0.845 -0.859 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28241.8854
O21.28240.9787
H31.88540.9787

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