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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-680.327013
Energy at 298.15K 
HF Energy-679.932991
Nuclear repulsion energy140.143242
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 CISD/3-21G*
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 1329 1242 458.49      
2 A1 717 670 46.33      
3 A1 439 410 8.69      
4 B1 614 574 83.68      
5 B2 1561 1458 270.14      
6 B2 362 339 7.44      

Unscaled Zero Point Vibrational Energy (zpe) 2510.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2346.2 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 CISD/3-21G*
ABC
0.33731 0.15289 0.10521

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.423
Cl2 0.000 0.000 1.314
F3 0.000 1.147 -1.123
F4 0.000 -1.147 -1.123

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73681.34381.3438
Cl21.73682.69352.6935
F31.34382.69352.2937
F41.34382.69352.2937

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 121.412 Cl2 B1 F4 121.412
F3 B1 F4 117.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability