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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: B3LYP/6-311G**

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/6-311G**
 hartrees
Energy at 0K-2864.254531
Energy at 298.15K 
HF Energy-2864.254531
Nuclear repulsion energy125.043930
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/6-311G**
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' 2022 1955 290.44 235.40 0.41 0.58
2 A' 773 747 48.40 28.61 0.73 0.85
3 A' 386 373 68.68 22.83 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1590.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1537.6 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 B3LYP/6-311G**
ABC
7.48857 0.15219 0.14916

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.594 0.000
Br2 0.030 -0.687 0.000
H3 -1.494 1.709 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.28101.5287
Br22.28102.8393
H31.52872.8393

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 94.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.414      
2 Br -0.273      
3 H -0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.223 1.445 0.000 1.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.793 -0.960 0.000
y -0.960 -31.164 0.000
z 0.000 0.000 -30.107
Traceless
 xyz
x -4.157 -0.960 0.000
y -0.960 1.286 0.000
z 0.000 0.000 2.872
Polar
3z2-r25.744
x2-y2-3.629
xy-0.960
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.678 -0.301 0.000
y -0.301 9.470 0.000
z 0.000 0.000 4.094


<r2> (average value of r2) Å2
<r2> 77.289
(<r2>)1/2 8.791