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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31+G**
 hartrees
Energy at 0K-683.793868
Energy at 298.15K 
HF Energy-683.222426
Nuclear repulsion energy141.337834
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 CCSD/6-31+G**
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 1173 550.57      
2 A1 708 662 28.66      
3 A1 429 401 10.67      
4 B1 610 570 61.91      
5 B2 1424 1330 380.60      
6 B2 350 326 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 2388.6 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 2230.5 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 CCSD/6-31+G**
ABC
0.34092 0.15600 0.10703

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.434
Cl2 0.000 0.000 1.302
F3 0.000 1.141 -1.109
F4 0.000 -1.141 -1.109

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73611.32541.3254
Cl21.73612.66722.6672
F31.32542.66722.2816
F41.32542.66722.2816

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.608 Cl2 B1 F4 120.608
F3 B1 F4 118.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability