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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-684.577760
Energy at 298.15K 
HF Energy-684.388421
Nuclear repulsion energy141.304697
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 B2PLYP=FULL/6-31+G**
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 1234 1173 537.55 0.45 0.60 0.75
2 A1 697 662 33.45 6.20 0.05 0.10
3 A1 422 401 8.85 1.71 0.55 0.71
4 B1 597 568 56.68 1.37 0.75 0.86
5 B2 1413 1344 371.75 0.37 0.75 0.86
6 B2 344 327 2.91 1.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2353.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2237.7 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 B2PLYP=FULL/6-31+G**
ABC
0.34181 0.15557 0.10691

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.439
Cl2 0.000 0.000 1.304
F3 0.000 1.139 -1.110
F4 0.000 -1.139 -1.110

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74261.32231.3223
Cl21.74262.66922.6692
F31.32232.66922.2786
F41.32232.66922.2786

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.506 Cl2 B1 F4 120.506
F3 B1 F4 118.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability