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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-684.036116
Energy at 298.15K 
HF Energy-683.346665
Nuclear repulsion energy142.739863
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 CID/Def2TZVPP
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 1304 1304 540.94      
2 A1 726 726 42.61      
3 A1 444 444 8.31      
4 B1 628 628 62.51      
5 B2 1507 1507 359.57      
6 B2 357 357 3.01      

Unscaled Zero Point Vibrational Energy (zpe) 2482.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2482.8 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 CID/Def2TZVPP
ABC
0.35276 0.15748 0.10888

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

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 1.297
F3 0.000 1.121 -1.102
F4 0.000 -1.121 -1.102

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73721.30191.3019
Cl21.73722.64782.6478
F31.30192.64782.2429
F41.30192.64782.2429

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.528 Cl2 B1 F4 120.528
F3 B1 F4 118.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability