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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-683.915530
Energy at 298.15K 
HF Energy-683.256359
Nuclear repulsion energy140.263722
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=FULL/aug-cc-pVDZ
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 1228 1228 509.75      
2 A1 685 685 21.60      
3 A1 413 413 10.22      
4 B1 606 606 51.28      
5 B2 1381 1381 336.10      
6 B2 340 340 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 2326.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2326.6 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=FULL/aug-cc-pVDZ
ABC
0.33739 0.15316 0.10534

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

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 1.314
F3 0.000 1.147 -1.120
F4 0.000 -1.147 -1.120

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75051.33461.3346
Cl21.75052.69012.6901
F31.33462.69012.2935
F41.33462.69012.2935

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.773 Cl2 B1 F4 120.773
F3 B1 F4 118.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability