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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-113.604660
Energy at 298.15K-113.604509
HF Energy-113.242215
Nuclear repulsion energy25.887608
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/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' 3553 3344 30.58      
2 A' 1418 1335 81.21      
3 A' 1173 1104 111.34      

Unscaled Zero Point Vibrational Energy (zpe) 3072.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2891.5 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/cc-pVTZ
ABC
22.98062 1.39347 1.31380

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.792 0.000
O2 0.060 -0.487 0.000
H3 -0.842 -0.858 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27911.8804
O21.27910.9751
H31.88040.9751

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