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All results from a given calculation for BF2 (Boron difluoride radical)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-224.466575
Energy at 298.15K-224.466345
HF Energy-223.727080
Nuclear repulsion energy55.387243
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/aug-cc-pVQZ
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 1170 1170        
2 A1 527 527        
3 B2 1435 1435        

Unscaled Zero Point Vibrational Energy (zpe) 1566.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1566.0 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/aug-cc-pVQZ
ABC
4.81142 0.34382 0.32089

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.501
F2 0.000 1.136 -0.139
F3 0.000 -1.136 -0.139

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30421.3042
F21.30422.2719
F31.30422.2719

picture of Boron difluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 B1 F3 121.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability