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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: B3LYP/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 B3LYP/6-31G
 hartrees
Energy at 0K-2861.635697
Energy at 298.15K 
HF Energy-2861.635697
Nuclear repulsion energy120.702354
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 B3LYP/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' 1923 1850 395.22 228.14 0.48 0.65
2 A' 760 731 39.33 26.73 0.75 0.86
3 A' 369 355 50.50 26.24 0.44 0.61

Unscaled Zero Point Vibrational Energy (zpe) 1525.7 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1467.7 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 B3LYP/6-31G
ABC
7.14655 0.14161 0.13885

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 1.653 0.000
Br2 0.031 -0.712 0.000
H3 -1.529 1.763 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.36511.5641
Br22.36512.9254
H31.56412.9254

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 94.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.448      
2 Br -0.295      
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
  -0.452 1.968 0.000 2.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.893 -1.292 0.000
y -1.292 -31.837 0.000
z 0.000 0.000 -30.117
Traceless
 xyz
x -3.916 -1.292 0.000
y -1.292 0.668 0.000
z 0.000 0.000 3.248
Polar
3z2-r26.496
x2-y2-3.056
xy-1.292
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.488 -0.356 0.000
y -0.356 9.672 0.000
z 0.000 0.000 3.513


<r2> (average value of r2) Å2
<r2> 81.657
(<r2>)1/2 9.036