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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-683.937044
Energy at 298.15K 
HF Energy-683.295906
Nuclear repulsion energy141.814700
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/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 1254 1196 546.19      
2 A1 709 676 34.95      
3 A1 437 417 8.71      
4 B1 614 586 59.57      
5 B2 1444 1378 350.57      
6 B2 352 336 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 2404.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2294.2 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/6-311G**
ABC
0.34524 0.15635 0.10761

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.442
Cl2 0.000 0.000 1.301
F3 0.000 1.134 -1.106
F4 0.000 -1.134 -1.106

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74301.31391.3139
Cl21.74302.66092.6609
F31.31392.66092.2672
F41.31392.66092.2672

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.372 Cl2 B1 F4 120.372
F3 B1 F4 119.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability