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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: HF/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 HF/cc-pVTZ
 hartrees
Energy at 0K-2861.983143
Energy at 298.15K 
HF Energy-2861.983143
Nuclear repulsion energy125.972061
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 HF/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' 2159 1965 291.30 211.89 0.37 0.54
2 A' 843 767 58.46 10.00 0.61 0.76
3 A' 411 374 92.96 16.66 0.34 0.50

Unscaled Zero Point Vibrational Energy (zpe) 1706.0 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1552.6 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 HF/cc-pVTZ
ABC
7.70321 0.15436 0.15133

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.582 0.000
Br2 0.030 -0.682 0.000
H3 -1.473 1.717 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.26421.5096
Br22.26422.8310
H31.50962.8310

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 95.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.323      
2 Br -0.271      
3 H -0.052      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.412 1.465 0.000 1.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.891 -1.483 0.000
y -1.483 -31.705 0.000
z 0.000 0.000 -30.248
Traceless
 xyz
x -3.914 -1.483 0.000
y -1.483 0.864 0.000
z 0.000 0.000 3.050
Polar
3z2-r26.100
x2-y2-3.186
xy-1.483
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.071 -0.285 0.000
y -0.285 9.331 0.000
z 0.000 0.000 5.326


<r2> (average value of r2) Å2
<r2> 76.650
(<r2>)1/2 8.755