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All results from a given calculation for BF (Boron monofluoride)

using model chemistry: QCISD(T)/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at QCISD(T)/SDD
 hartrees
Energy at 0K-124.264976
Energy at 298.15K-124.263779
HF Energy-124.084363
Nuclear repulsion energy17.289138
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(T)/SDD
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 1095 1044        

Unscaled Zero Point Vibrational Energy (zpe) 547.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 522.2 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(T)/SDD
B
1.27546

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.885
F2 0.000 0.000 0.492

Atom - Atom Distances (Å)
  B1 F2
B11.3770
F21.3770

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