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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-680.370262
Energy at 298.15K 
HF Energy-679.932575
Nuclear repulsion energy139.583169
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/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 1305 1254 422.09      
2 A1 704 676 43.83      
3 A1 433 416 7.40      
4 B1 604 580 72.39      
5 B2 1533 1473 244.38      
6 B2 358 344 6.91      

Unscaled Zero Point Vibrational Energy (zpe) 2467.6 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2371.6 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/3-21G*
ABC
0.33446 0.15173 0.10438

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.319
F3 0.000 1.152 -1.128
F4 0.000 -1.152 -1.128

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74211.35011.3501
Cl21.74212.70422.7042
F31.35012.70422.3035
F41.35012.70422.3035

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 121.456 Cl2 B1 F4 121.456
F3 B1 F4 117.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability