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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-684.316067
Energy at 298.15K 
HF Energy-683.330346
Nuclear repulsion energy142.359031
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 CCSD(T)=FULL/6-311+G(3df,2p)
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 1256 1256 0.00      
2 A1 706 706 0.00      
3 A1 432 432 0.00      
4 B1 611 611 0.00      
5 B2 1445 1445 0.00      
6 B2 346 346 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2397.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2397.4 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 CCSD(T)=FULL/6-311+G(3df,2p)
ABC
0.34929 0.15713 0.10837

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

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 1.298
F3 0.000 1.127 -1.103
F4 0.000 -1.127 -1.103

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73951.30691.3069
Cl21.73952.65262.6526
F31.30692.65262.2541
F41.30692.65262.2541

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.420 Cl2 B1 F4 120.420
F3 B1 F4 119.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability