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All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-683.886248
Energy at 298.15K 
HF Energy-683.255864
Nuclear repulsion energy139.977868
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/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 1163 511.89 0.38 0.71 0.83
2 A1 682 654 20.85 8.14 0.03 0.06
3 A1 409 393 9.99 1.24 0.42 0.59
4 B1 599 574 47.99 0.45 0.75 0.86
5 B2 1363 1307 335.95 0.69 0.75 0.86
6 B2 338 325 2.34 0.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2301.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2207.4 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 MP2/aug-cc-pVDZ
ABC
0.33402 0.15315 0.10501

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 1.314
F3 0.000 1.153 -1.120
F4 0.000 -1.153 -1.120

Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B11.74971.34011.3401
Cl21.74972.69272.6927
F31.34012.69272.3050
F41.34012.69272.3050

picture of Chlorodifluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 B1 F3 120.683 Cl2 B1 F4 120.683
F3 B1 F4 118.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability