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 BCl3 (Borane, trichloro-)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-1396.755124
Energy at 298.15K-1396.755250
HF Energy-1396.532253
Nuclear repulsion energy222.588818
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 MP4/3-21G
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' 423 410        
2 A2" 455 441        
3 E' 857 831        
3 E' 857 831        
4 E' 261 253        
4 E' 261 253        

Unscaled Zero Point Vibrational Energy (zpe) 1556.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1509.5 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 MP4/3-21G
ABC
0.09962 0.09962 0.04981

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.796 0.000
Cl3 1.556 -0.898 0.000
Cl4 -1.556 -0.898 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.79621.79621.7962
Cl21.79623.11103.1110
Cl31.79623.11103.1110
Cl41.79623.11103.1110

picture of Borane, trichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 Cl3 120.000 Cl2 B1 Cl4 120.000
Cl3 B1 Cl4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability