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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-684.025309
Energy at 298.15K 
HF Energy-683.330807
Nuclear repulsion energy143.064189
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 CISD/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1295 1194 538.62      
2 A1 726 670 42.01      
3 A1 445 410 8.36      
4 B1 629 580 59.96      
5 B2 1498 1381 352.12      
6 B2 356 329 2.78      

Unscaled Zero Point Vibrational Energy (zpe) 2474.8 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2281.3 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 CISD/6-311+G(3df,2p)
ABC
0.35457 0.15810 0.10935

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.443
Cl2 0.000 0.000 1.294
F3 0.000 1.119 -1.099
F4 0.000 -1.119 -1.099

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73691.29711.2971
Cl21.73692.64202.6420
F31.29712.64202.2372
F41.29712.64202.2372

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.411 Cl2 B1 F4 120.411
F3 B1 F4 119.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability