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All results from a given calculation for BCl3 (Borane, trichloro-)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-1403.935019
Energy at 298.15K-1403.935248
HF Energy-1403.268869
Nuclear repulsion energy228.903088
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 479 454 0.00      
2 A2" 464 440 9.35      
3 E' 980 929 364.39      
3 E' 980 929 364.39      
4 E' 257 243 1.10      
4 E' 257 243 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 1708.6 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1618.8 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/6-31G(2df,p)
ABC
0.10534 0.10534 0.05267

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.747 0.000
Cl3 1.513 -0.873 0.000
Cl4 -1.513 -0.873 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.74671.74671.7467
Cl21.74673.02543.0254
Cl31.74673.02543.0254
Cl41.74673.02543.0254

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