return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD(T)/Def2TZVPP

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(T)/Def2TZVPP
 hartrees
Energy at 0K-684.165343
Energy at 298.15K 
HF Energy-683.345968
Nuclear repulsion energy141.694108
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(T)/Def2TZVPP
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 1259 1259 0.00      
2 A1 701 701 0.00      
3 A1 429 429 0.00      
4 B1 605 605 0.00      
5 B2 1450 1450 0.00      
6 B2 346 346 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2394.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2394.6 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 QCISD(T)/Def2TZVPP
ABC
0.34602 0.15569 0.10738

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

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 1.304
F3 0.000 1.132 -1.109
F4 0.000 -1.132 -1.109

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74451.31471.3147
Cl21.74452.66512.6651
F31.31472.66512.2647
F41.31472.66512.2647

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.542 Cl2 B1 F4 120.542
F3 B1 F4 118.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability