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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.331673
HF Energy-0.331673
Nuclear repulsion energy90.764088
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 PM3
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 1320 1286 433.25 6.72 0.20 0.33
2 A1 628 611 55.36 1.61 0.10 0.19
3 A1 358 349 3.13 0.46 0.38 0.55
4 B1 453 441 137.40 8.43 0.75 0.86
5 B2 1519 1479 403.37 8.30 0.75 0.86
6 B2 326 318 11.20 7.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2302.2 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 2242.3 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 PM3
ABC
0.35767 0.15438 0.10784

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.392
Cl2 0.000 0.000 1.305
F3 0.000 1.114 -1.124
F4 0.000 -1.114 -1.124

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.69741.33231.3323
Cl21.69742.67182.6718
F31.33232.67182.2275
F41.33232.67182.2275

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 123.286 Cl2 B1 F4 123.286
F3 B1 F4 113.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability