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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: CCSD(T)=FULL/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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-683.932884
Energy at 298.15K 
HF Energy-683.256014
Nuclear repulsion energy139.991560
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/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 1216 1181 0.00      
2 A1 678 659 0.00      
3 A1 409 397 0.00      
4 B1 599 582 0.00      
5 B2 1364 1325 0.00      
6 B2 337 327 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2301.6 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 2235.4 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/aug-cc-pVDZ
ABC
0.33569 0.15270 0.10496

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.436
Cl2 0.000 0.000 1.316
F3 0.000 1.150 -1.121
F4 0.000 -1.150 -1.121

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75171.33851.3385
Cl21.75172.69472.6947
F31.33852.69472.2992
F41.33852.69472.2992

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.807 Cl2 B1 F4 120.807
F3 B1 F4 118.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability