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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-2861.778387
Energy at 298.15K 
HF Energy-2861.778387
Nuclear repulsion energy121.724008
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 mPW1PW91/6-31G
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' 1953 1849 394.21 234.15 0.47 0.64
2 A' 773 731 43.50 27.68 0.75 0.86
3 A' 382 362 55.20 25.46 0.44 0.61

Unscaled Zero Point Vibrational Energy (zpe) 1554.2 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1471.2 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 mPW1PW91/6-31G
ABC
7.17557 0.14412 0.14128

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 1.639 0.000
Br2 0.031 -0.705 0.000
H3 -1.526 1.745 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.34451.5607
Br22.34452.9036
H31.56072.9036

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 93.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.461      
2 Br -0.308      
3 H -0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.518 1.976 0.000 2.043
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.808 -1.421 0.000
y -1.421 -31.994 0.000
z 0.000 0.000 -30.072
Traceless
 xyz
x -3.775 -1.421 0.000
y -1.421 0.446 0.000
z 0.000 0.000 3.329
Polar
3z2-r26.657
x2-y2-2.814
xy-1.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.506 -0.356 0.000
y -0.356 9.485 0.000
z 0.000 0.000 3.569


<r2> (average value of r2) Å2
<r2> 80.619
(<r2>)1/2 8.979