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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-2863.350406
Energy at 298.15K-2863.356544
HF Energy-2863.102455
Nuclear repulsion energy149.580981
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-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 2309 2194 60.20      
2 A1 965 917 366.59      
3 A1 439 417 43.09      
4 E 2325 2210 99.66      
4 E 2325 2210 99.66      
5 E 974 926 69.13      
5 E 974 926 69.13      
6 E 648 616 22.07      
6 E 648 616 22.07      

Unscaled Zero Point Vibrational Energy (zpe) 5803.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 5515.8 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-pVDZ
ABC
2.82183 0.14056 0.14056

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.481
Br2 0.000 0.000 0.760
H3 0.000 1.406 -1.950
H4 1.217 -0.703 -1.950
H5 -1.217 -0.703 -1.950

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.24051.48201.48201.4820
Br22.24053.05293.05293.0529
H31.48203.05292.43472.4347
H41.48203.05292.43472.4347
H51.48203.05292.43472.4347

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.471 Br2 Si1 H4 108.471
Br2 Si1 H5 108.471 H3 Si1 H4 110.452
H3 Si1 H5 110.452 H4 Si1 H5 110.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability