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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-1403.336420
Energy at 298.15K-1403.336471
HF Energy-1403.137661
Nuclear repulsion energy221.092989
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/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 A1' 415 401 0.00 12.29 0.14 0.24
2 A2" 432 417 14.19 0.00 0.75 0.86
3 E' 867 837 392.89 0.00 0.75 0.86
3 E' 867 837 392.89 0.00 0.75 0.86
4 E' 245 236 2.08 5.83 0.75 0.86
4 E' 245 236 2.08 5.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1535.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1482.3 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/SDD
ABC
0.09827 0.09827 0.04914

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.808 0.000
Cl3 1.566 -0.904 0.000
Cl4 -1.566 -0.904 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.80841.80841.8084
Cl21.80843.13233.1323
Cl31.80843.13233.1323
Cl41.80843.13233.1323

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability