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: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-683.922668
Energy at 298.15K 
HF Energy-683.295774
Nuclear repulsion energy141.838502
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 MP2/6-311G**
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 1249 1187 555.10 0.44 0.42 0.59
2 A1 710 674 35.13 3.96 0.10 0.17
3 A1 436 415 8.57 1.55 0.58 0.73
4 B1 615 584 57.28 1.42 0.75 0.86
5 B2 1439 1367 353.63 0.02 0.75 0.86
6 B2 353 335 3.78 2.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2400.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2281.1 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 MP2/6-311G**
ABC
0.34391 0.15685 0.10772

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 1.299
F3 0.000 1.136 -1.105
F4 0.000 -1.136 -1.105

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73951.31561.3156
Cl21.73952.65842.6584
F31.31562.65842.2716
F41.31562.65842.2716

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.311 Cl2 B1 F4 120.311
F3 B1 F4 119.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability