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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-65.808512
Energy at 298.15K 
HF Energy-65.283491
Nuclear repulsion energy53.803567
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-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 1256 1192 565.40 0.66 0.51 0.67
2 A1 705 669 34.20 5.33 0.09 0.17
3 A1 427 405 9.47 1.57 0.53 0.69
4 B1 605 574 57.83 1.37 0.75 0.86
5 B2 1446 1372 384.82 0.03 0.75 0.86
6 B2 346 328 4.16 1.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2391.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2270.5 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-31G*
ABC
0.33973 0.15430 0.10611

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.441
Cl2 0.000 0.000 1.309
F3 0.000 1.143 -1.114
F4 0.000 -1.143 -1.114

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75041.32641.3264
Cl21.75042.67962.6796
F31.32642.67962.2855
F41.32642.67962.2855

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.507 Cl2 B1 F4 120.507
F3 B1 F4 118.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability