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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-683.918573
Energy at 298.15K 
HF Energy-683.255834
Nuclear repulsion energy139.827822
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)/aug-cc-pVDZ
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 1213 1167 0.00      
2 A1 678 652 0.00      
3 A1 408 393 0.00      
4 B1 596 574 0.00      
5 B2 1364 1313 0.00      
6 B2 336 324 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2297.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2211.1 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)/aug-cc-pVDZ
ABC
0.33456 0.15245 0.10473

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.437
Cl2 0.000 0.000 1.317
F3 0.000 1.152 -1.122
F4 0.000 -1.152 -1.122

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75381.34011.3401
Cl21.75382.69742.6974
F31.34012.69742.3031
F41.34012.69742.3031

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.762 Cl2 B1 F4 120.762
F3 B1 F4 118.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability