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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-684.003472
Energy at 298.15K 
HF Energy-683.232277
Nuclear repulsion energy142.772962
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=FULL/6-31G(2df,p)
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 1280 1205 467.82      
2 A1 716 674 43.13      
3 A1 442 417 7.03      
4 B1 637 600 53.42      
5 B2 1518 1429 299.26      
6 B2 350 330 3.10      

Unscaled Zero Point Vibrational Energy (zpe) 2472.0 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2327.6 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 CCSD=FULL/6-31G(2df,p)
ABC
0.35219 0.15770 0.10893

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.446
Cl2 0.000 0.000 1.296
F3 0.000 1.122 -1.100
F4 0.000 -1.122 -1.100

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74231.29901.2990
Cl21.74232.64602.6460
F31.29902.64602.2448
F41.29902.64602.2448

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.224 Cl2 B1 F4 120.224
F3 B1 F4 119.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability