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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: HSEh1PBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-2850.211111
Energy at 298.15K 
HF Energy-2850.211111
Nuclear repulsion energy128.644841
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 HSEh1PBE/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 A' 2070 1987 273.49 165.56 0.44 0.61
2 A' 817 785 61.07 22.73 0.75 0.85
3 A' 452 434 58.74 20.93 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 1669.6 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 1602.6 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 HSEh1PBE/3-21G*
ABC
7.50951 0.16158 0.15818

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.546 0.000
Br2 0.030 -0.667 0.000
H3 -1.493 1.684 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.21271.5292
Br22.21272.8007
H31.52922.8007

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 95.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.339      
2 Br -0.253      
3 H -0.086      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.443 0.480 0.000 0.653
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.117 -1.409 0.000
y -1.409 -31.677 0.000
z 0.000 0.000 -29.737
Traceless
 xyz
x -3.410 -1.409 0.000
y -1.409 0.250 0.000
z 0.000 0.000 3.160
Polar
3z2-r26.321
x2-y2-2.440
xy-1.409
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.858 -0.394 0.000
y -0.394 8.465 0.000
z 0.000 0.000 4.276


<r2> (average value of r2) Å2
<r2> 74.015
(<r2>)1/2 8.603