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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-683.758249
Energy at 298.15K 
HF Energy-683.212742
Nuclear repulsion energy141.428722
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 MP2/6-31G**
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 1272 1191 508.06 0.65 0.18 0.30
2 A1 711 666 32.18 4.52 0.09 0.16
3 A1 434 406 7.49 1.38 0.54 0.70
4 B1 613 574 59.18 1.59 0.75 0.86
5 B2 1468 1375 333.73 0.00 0.75 0.86
6 B2 356 333 3.91 2.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2426.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2272.3 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 MP2/6-31G**
ABC
0.34124 0.15621 0.10716

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.436
Cl2 0.000 0.000 1.301
F3 0.000 1.140 -1.108
F4 0.000 -1.140 -1.108

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73731.32341.3234
Cl21.73732.66532.6653
F31.32342.66532.2805
F41.32342.66532.2805

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.503 Cl2 B1 F4 120.503
F3 B1 F4 118.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability