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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-683.868113
Energy at 298.15K 
HF Energy-683.240968
Nuclear repulsion energy140.588095
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/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 1252 1201 0.00      
2 A1 699 670 0.00      
3 A1 431 413 0.00      
4 B1 613 588 0.00      
5 B2 1431 1372 0.00      
6 B2 347 333 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2386.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2288.9 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/cc-pVDZ
ABC
0.33835 0.15401 0.10583

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.440
Cl2 0.000 0.000 1.311
F3 0.000 1.145 -1.116
F4 0.000 -1.145 -1.116

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75071.32951.3295
Cl21.75072.68282.6828
F31.32952.68282.2902
F41.32952.68282.2902

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.535 Cl2 B1 F4 120.535
F3 B1 F4 118.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability