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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-684.135757
Energy at 298.15K 
HF Energy-683.342096
Nuclear repulsion energy141.996928
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/cc-pVTZ
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 1277 1202 497.72      
2 A1 710 668 39.28      
3 A1 435 410 7.37      
4 B1 617 581 55.04      
5 B2 1479 1392 326.00      
6 B2 350 330 2.75      

Unscaled Zero Point Vibrational Energy (zpe) 2434.3 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2291.2 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/cc-pVTZ
ABC
0.34885 0.15592 0.10776

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.443
Cl2 0.000 0.000 1.303
F3 0.000 1.128 -1.108
F4 0.000 -1.128 -1.108

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74621.30891.3089
Cl21.74622.66132.6613
F31.30892.66132.2555
F41.30892.66132.2555

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.502 Cl2 B1 F4 120.502
F3 B1 F4 118.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability