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All results from a given calculation for PBr3 (Phosphorus tribromide)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-8059.207903
Energy at 298.15K-8059.217105
HF Energy-8058.205669
Nuclear repulsion energy947.030486
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=FULL/cc-pVTZ
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 413 392 13.24      
2 A1 167 158 0.07      
3 E 422 401 103.42      
3 E 422 401 103.42      
4 E 116 110 0.00      
4 E 116 110 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 827.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 786.0 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 MP2=FULL/cc-pVTZ
ABC
0.03464 0.03464 0.01837

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.887
Br2 0.000 1.964 -0.127
Br3 1.701 -0.982 -0.127
Br4 -1.701 -0.982 -0.127

Atom - Atom Distances (Å)
  P1 Br2 Br3 Br4
P12.21002.21002.2100
Br22.21003.40163.4016
Br32.21003.40163.4016
Br42.21003.40163.4016

picture of Phosphorus tribromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 P1 Br3 100.634 Br2 P1 Br4 100.634
Br3 P1 Br4 100.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability