return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BF3 (Borane, trifluoro-)

using model chemistry: MP2=FULL/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at MP2=FULL/CEP-121G*
 hartrees
Energy at 0K-75.090293
Energy at 298.15K-75.091208
HF Energy-74.492108
Nuclear repulsion energy59.136755
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 MP2=FULL/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 878 828 0.00      
2 A2" 691 651 106.86      
3 E' 1465 1381 478.62      
3 E' 1465 1381 478.62      
4 E' 472 445 14.49      
4 E' 472 445 14.49      

Unscaled Zero Point Vibrational Energy (zpe) 2722.0 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2566.1 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 MP2=FULL/CEP-121G*
ABC
0.33786 0.33786 0.16893

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-121G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.323 0.000
F3 1.146 -0.662 0.000
F4 -1.146 -0.662 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.32321.32321.3232
F21.32322.29182.2918
F31.32322.29182.2918
F41.32322.29182.2918

picture of Borane, trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 B1 F3 120.000 F2 B1 F4 120.000
F3 B1 F4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability