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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: TPSSh/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-2864.224674
Energy at 298.15K 
HF Energy-2864.224674
Nuclear repulsion energy126.178422
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 TPSSh/aug-cc-pVTZ
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' 2045 1974 244.54 198.62 0.36 0.53
2 A' 777 750 40.13 4.69 0.14 0.24
3 A' 403 389 63.29 20.51 0.21 0.34

Unscaled Zero Point Vibrational Energy (zpe) 1612.4 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 1556.3 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 TPSSh/aug-cc-pVTZ
ABC
7.52559 0.15507 0.15194

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVTZ

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 -1.490 1.685 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.26001.5241
Br22.26002.8118
H31.52412.8118

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 93.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.333      
2 Br -0.190      
3 H -0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.290 0.984 0.000 1.025
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.322 -0.110 0.000
y -0.110 10.827 0.000
z 0.000 0.000 6.534


<r2> (average value of r2) Å2
<r2> 76.169
(<r2>)1/2 8.727