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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-683.768903
Energy at 298.15K 
HF Energy-683.213119
Nuclear repulsion energy141.629872
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 CCD/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 1286 1206 515.97      
2 A1 716 671 33.03      
3 A1 437 410 7.97      
4 B1 618 579 65.37      
5 B2 1485 1393 347.58      
6 B2 357 335 4.09      

Unscaled Zero Point Vibrational Energy (zpe) 2449.1 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2296.3 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 CCD/6-31G**
ABC
0.34370 0.15619 0.10739

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.438
Cl2 0.000 0.000 1.301
F3 0.000 1.136 -1.108
F4 0.000 -1.136 -1.108

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73911.31901.3190
Cl21.73912.66352.6635
F31.31902.66352.2723
F41.31902.66352.2723

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.529 Cl2 B1 F4 120.529
F3 B1 F4 118.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability