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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-224.714104
Energy at 298.15K-224.715401
HF Energy-224.272957
Nuclear repulsion energy61.487554
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 MP3=FULL/6-31+G**
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 2823 2630 104.92      
2 A1 1176 1095 135.25      
3 A1 540 503 24.85      
4 B1 966 900 94.47      
5 B2 1444 1345 461.65      
6 B2 1137 1059 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 4042.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3766.1 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 MP3=FULL/6-31+G**
ABC
2.47629 0.34405 0.30208

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.457
H2 0.000 0.000 1.636
F3 0.000 1.135 -0.218
F4 0.000 -1.135 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.17991.32031.3203
H21.17992.17402.1740
F31.32032.17402.2703
F41.32032.17402.2703

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.710 H2 B1 F4 120.710
F3 B1 F4 118.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability