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All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-291.840980
Energy at 298.15K-291.841062
HF Energy-291.840980
Nuclear repulsion energy21.107288
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 B1B95/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2201 2099 83.62      
2 A1 1573 1500 40.95      
3 A1 915 873 44.99      
4 A1 652 621 40.72      
5 A2 830 791 0.00      
6 B1 1600 1526 88.89      
7 B1 809 772 97.69      
8 B2 2215 2112 159.98      
9 B2 697 665 73.60      

Unscaled Zero Point Vibrational Energy (zpe) 5745.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5479.4 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 B1B95/6-31G
ABC
2.26943 1.86923 1.61608

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.222 0.864
H3 0.000 -1.222 0.864
H4 -1.222 0.000 -0.864
H5 1.222 0.000 -0.864

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.49611.49611.49611.4961
H21.49612.44312.44312.4431
H31.49612.44312.44312.4431
H41.49612.44312.44312.4431
H51.49612.44312.44312.4431

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.368      
2 H -0.092      
3 H -0.092      
4 H -0.092      
5 H -0.092      


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


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.658 0.000 0.000
y 0.000 -16.658 0.000
z 0.000 0.000 -16.658
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.391 0.000 0.000
y 0.000 3.391 0.000
z 0.000 0.000 3.391


<r2> (average value of r2) Å2
<r2> 19.358
(<r2>)1/2 4.400