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

using model chemistry: MP3/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at MP3/cc-pCVTZ
 hartrees
Energy at 0K-324.175624
Energy at 298.15K-324.176609
HF Energy-323.327613
Nuclear repulsion energy111.545297
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 MP3/cc-pCVTZ
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' 921 921 0.00      
2 A2" 712 712 114.44      
3 E' 1521 1521 436.85      
3 E' 1521 1521 436.86      
4 E' 492 492 14.13      
4 E' 492 492 14.13      

Unscaled Zero Point Vibrational Energy (zpe) 2829.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2829.7 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 MP3/cc-pCVTZ
ABC
0.34681 0.34681 0.17340

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
F2 0.000 1.306 0.000
F3 1.131 -0.653 0.000
F4 -1.131 -0.653 0.000

Atom - Atom Distances (Å)
  B1 F2 F3 F4
B11.30601.30601.3060
F21.30602.26212.2621
F31.30602.26212.2621
F41.30602.26212.2621

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