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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-683.776334
Energy at 298.15K 
HF Energy-683.212871
Nuclear repulsion energy141.386220
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 QCISD/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 1275 1200 498.23      
2 A1 709 668 31.58      
3 A1 434 408 7.71      
4 B1 611 576 61.19      
5 B2 1472 1385 330.75      
6 B2 355 334 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 2427.7 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2285.5 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 QCISD/6-31G**
ABC
0.34229 0.15573 0.10703

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.437
Cl2 0.000 0.000 1.303
F3 0.000 1.138 -1.109
F4 0.000 -1.138 -1.109

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74061.32211.3221
Cl21.74062.66782.6678
F31.32212.66782.2770
F41.32212.66782.2770

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.556 Cl2 B1 F4 120.556
F3 B1 F4 118.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability