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All results from a given calculation for FO (Oxygen monofluoride)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-174.882596
Energy at 298.15K-174.882336
HF Energy-174.882596
Nuclear repulsion energy27.895759
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 TPSSh/6-31+G**
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 1093 1052 45.89      

Unscaled Zero Point Vibrational Energy (zpe) 546.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 526.0 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 TPSSh/6-31+G**
B
1.04062

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.717
F2 0.000 0.000 0.638

Atom - Atom Distances (Å)
  O1 F2
O11.3553
F21.3553

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