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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: B3PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-2864.216089
Energy at 298.15K 
HF Energy-2864.216089
Nuclear repulsion energy125.786185
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 B3PW91/TZVP
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 1950 276.28 234.10 0.42 0.59
2 A' 774 747 47.56 26.47 0.72 0.84
3 A' 404 389 71.37 21.77 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1600.1 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1543.0 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 B3PW91/TZVP
ABC
7.43427 0.15416 0.15103

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 1.584 0.000
Br2 0.031 -0.682 0.000
H3 -1.499 1.692 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.26661.5336
Br22.26662.8244
H31.53362.8244

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 94.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.335      
2 Br -0.239      
3 H -0.096      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.268 1.237 0.000 1.266
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.401 -1.044 0.000
y -1.044 -31.038 0.000
z 0.000 0.000 -30.013
Traceless
 xyz
x -3.875 -1.044 0.000
y -1.044 1.168 0.000
z 0.000 0.000 2.707
Polar
3z2-r25.413
x2-y2-3.362
xy-1.044
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.820 -0.291 0.000
y -0.291 9.485 0.000
z 0.000 0.000 4.379


<r2> (average value of r2) Å2
<r2> 76.463
(<r2>)1/2 8.744