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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-1403.936379
Energy at 298.15K-1403.936657
HF Energy-1403.335292
Nuclear repulsion energy229.753318
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=FULL/TZVP
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' 489 466 0.00 8.21 0.07 0.14
2 A2" 467 445 6.71 0.00 0.75 0.86
3 E' 991 944 403.60 0.02 0.75 0.86
3 E' 991 944 403.60 0.02 0.75 0.86
4 E' 268 255 0.86 3.50 0.75 0.86
4 E' 268 255 0.86 3.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1736.0 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1653.9 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=FULL/TZVP
ABC
0.10612 0.10612 0.05306

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Cl2 0.000 1.740 0.000
Cl3 1.507 -0.870 0.000
Cl4 -1.507 -0.870 0.000

Atom - Atom Distances (Å)
  B1 Cl2 Cl3 Cl4
B11.74021.74021.7402
Cl21.74023.01423.0142
Cl31.74023.01423.0142
Cl41.74023.01423.0142

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