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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-683.828073
Energy at 298.15K 
HF Energy-683.240998
Nuclear repulsion energy140.702541
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 MP2/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 1254 1194 511.14 0.65 0.31 0.47
2 A1 704 670 28.02 4.01 0.09 0.17
3 A1 432 412 8.13 1.51 0.56 0.71
4 B1 616 587 54.57 1.04 0.75 0.86
5 B2 1436 1368 330.05 0.01 0.75 0.86
6 B2 350 333 3.51 1.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2395.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2281.8 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 MP2/cc-pVDZ
ABC
0.33778 0.15459 0.10605

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 1.308
F3 0.000 1.146 -1.113
F4 0.000 -1.146 -1.113

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74821.32921.3292
Cl21.74822.67902.6790
F31.32922.67902.2921
F41.32922.67902.2921

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.435 Cl2 B1 F4 120.435
F3 B1 F4 119.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability