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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: B2PLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31+G**
 hartrees
Energy at 0K-2861.174784
Energy at 298.15K 
HF Energy-2861.111029
Nuclear repulsion energy126.160349
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 B2PLYP/6-31+G**
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' 2093 1993 310.67 214.69 0.49 0.66
2 A' 792 754 60.70 12.14 0.71 0.83
3 A' 413 393 76.09 24.40 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 1648.8 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1570.3 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 B2PLYP/6-31+G**
ABC
7.59162 0.15495 0.15186

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.580 0.000
Br2 0.030 -0.680 0.000
H3 -1.484 1.694 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.26061.5184
Br22.26062.8163
H31.51842.8163

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 94.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.499      
2 Br -0.352      
3 H -0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.343 1.339 0.000 1.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.010 -1.238 -0.007
y -1.238 -31.678 -0.023
z -0.007 -0.023 -30.331
Traceless
 xyz
x -4.005 -1.238 -0.007
y -1.238 0.992 -0.023
z -0.007 -0.023 3.013
Polar
3z2-r26.026
x2-y2-3.332
xy-1.238
xz-0.007
yz-0.023


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.051 -0.240 0.002
y -0.240 9.814 0.001
z 0.002 0.001 4.853


<r2> (average value of r2) Å2
<r2> 76.476
(<r2>)1/2 8.745