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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-2863.388363
Energy at 298.15K-2863.394452
HF Energy-2863.106356
Nuclear repulsion energy148.331062
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 CCSD/aug-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 2252 2170 60.59      
2 A1 927 893 322.85      
3 A1 419 404 41.39      
4 E 2270 2187 83.97      
4 E 2270 2187 83.97      
5 E 948 913 57.13      
5 E 948 913 57.13      
6 E 632 609 15.46      
6 E 632 609 15.46      

Unscaled Zero Point Vibrational Energy (zpe) 5648.9 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5442.1 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 CCSD/aug-cc-pVDZ
ABC
2.78982 0.13809 0.13809

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.496
Br2 0.000 0.000 0.766
H3 0.000 1.414 -1.954
H4 1.224 -0.707 -1.954
H5 -1.224 -0.707 -1.954

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.26261.48601.48601.4860
Br22.26263.06573.06573.0657
H31.48603.06572.44862.4486
H41.48603.06572.44862.4486
H51.48603.06572.44862.4486

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 107.942 Br2 Si1 H4 107.942
Br2 Si1 H5 107.942 H3 Si1 H4 110.956
H3 Si1 H5 110.956 H4 Si1 H5 110.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability