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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD(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 QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-684.317019
Energy at 298.15K 
HF Energy-683.330307
Nuclear repulsion energy142.313988
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(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 1254 1254 0.00      
2 A1 705 705 0.00      
3 A1 431 431 0.00      
4 B1 610 610 0.00      
5 B2 1442 1442 0.00      
6 B2 345 345 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2393.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2393.0 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(T)=FULL/6-311+G(3df,2p)
ABC
0.34899 0.15705 0.10831

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 -0.441
Cl2 0.000 0.000 1.298
F3 0.000 1.128 -1.104
F4 0.000 -1.128 -1.104

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.73981.30751.3075
Cl21.73982.65332.6533
F31.30752.65332.2550
F41.30752.65332.2550

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.422 Cl2 B1 F4 120.422
F3 B1 F4 119.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability