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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-683.970942
Energy at 298.15K 
HF Energy-683.330660
Nuclear repulsion energy141.809498
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/TZVP
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 1217 543.70      
2 A1 708 676 40.00      
3 A1 433 413 9.74      
4 B1 613 585 60.57      
5 B2 1472 1405 386.76      
6 B2 350 334 3.42      

Unscaled Zero Point Vibrational Energy (zpe) 2424.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2314.2 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/TZVP
ABC
0.34680 0.15587 0.10754

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

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 1.303
F3 0.000 1.131 -1.108
F4 0.000 -1.131 -1.108

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74441.31301.3130
Cl21.74442.66322.6632
F31.31302.66322.2621
F41.31302.66322.2621

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.520 Cl2 B1 F4 120.520
F3 B1 F4 118.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability