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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-8019.355157
Energy at 298.15K-8019.363995
HF Energy-8019.175738
Nuclear repulsion energy865.946407
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 CID/3-21G
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 328 305 12.53      
2 A1 130 121 0.69      
3 E 357 332 37.64      
3 E 357 332 37.64      
4 E 95 88 0.16      
4 E 95 88 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 680.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 633.5 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 CID/3-21G
ABC
0.02898 0.02898 0.01540

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.980
Br2 0.000 2.150 -0.140
Br3 1.862 -1.075 -0.140
Br4 -1.862 -1.075 -0.140

Atom - Atom Distances (Å)
  P1 Br2 Br3 Br4
P12.42452.42452.4245
Br22.42453.72423.7242
Br32.42453.72423.7242
Br42.42453.72423.7242

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 100.359 Br2 P1 Br4 100.359
Br3 P1 Br4 100.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability