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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-47.370938
Energy at 298.15K-47.371165
HF Energy-46.878383
Nuclear repulsion energy44.686025
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/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' 482 459 0.00 10.51 0.09 0.17
2 A2" 452 431 7.87 0.00 0.00 0.00
3 E' 985 939 436.11 0.02 0.75 0.86
3 E' 985 939 436.11 0.02 0.75 0.86
4 E' 260 248 1.25 3.39 0.75 0.86
4 E' 260 248 1.25 3.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1711.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1631.0 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/CEP-121G*
ABC
0.10481 0.10481 0.05240

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.751 0.000
Cl3 1.516 -0.876 0.000
Cl4 -1.516 -0.876 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.75111.75111.7511
Cl21.75113.03303.0330
Cl31.75113.03303.0330
Cl41.75113.03303.0330

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