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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-683.919541
Energy at 298.15K 
HF Energy-683.255760
Nuclear repulsion energy139.774634
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)/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 1210 1184 0.00      
2 A1 676 661 0.00      
3 A1 407 398 0.00      
4 B1 595 582 0.00      
5 B2 1361 1331 0.00      
6 B2 336 328 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2292.3 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 2241.4 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 QCISD(T)/aug-cc-pVDZ
ABC
0.33423 0.15236 0.10465

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 -1.123
F4 0.000 -1.152 -1.123

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.75411.34081.3408
Cl21.75412.69832.6983
F31.34082.69832.3043
F41.34082.69832.3043

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.764 Cl2 B1 F4 120.764
F3 B1 F4 118.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability