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/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-683.845819
Energy at 298.15K 
HF Energy-683.241047
Nuclear repulsion energy140.634623
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/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 1256 1205 502.55      
2 A1 702 673 27.63      
3 A1 432 414 8.27      
4 B1 615 590 56.62      
5 B2 1438 1379 326.97      
6 B2 349 335 3.60      

Unscaled Zero Point Vibrational Energy (zpe) 2395.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2298.1 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/cc-pVDZ
ABC
0.33872 0.15405 0.10589

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

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 1.311
F3 0.000 1.144 -1.115
F4 0.000 -1.144 -1.115

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75151.32831.3283
Cl21.75152.68212.6821
F31.32832.68212.2889
F41.32832.68212.2889

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.503 Cl2 B1 F4 120.503
F3 B1 F4 118.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability