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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-291.706573
Energy at 298.15K-291.706646
HF Energy-291.706573
Nuclear repulsion energy20.978148
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 PBEPBEultrafine/aug-cc-pVDZ
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 2171 2158 96.49      
2 A 2162 2149 49.85      
3 A 1569 1559 54.83      
4 A 1545 1536 25.74      
5 A 897 891 43.00      
6 A 808 803 0.19      
7 A 804 799 88.52      
8 A 693 689 66.79      
9 A 642 638 34.87      

Unscaled Zero Point Vibrational Energy (zpe) 5645.0 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 5610.6 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
2.24175 1.84643 1.59636

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.505 0.000
H3 -1.419 -0.502 0.000
H4 0.710 -0.502 -1.229
H5 0.710 -0.502 1.229

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.50531.50531.50531.5053
H21.50532.45812.45812.4581
H31.50532.45812.45812.4581
H41.50532.45812.45812.4581
H51.50532.45812.45812.4581

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 PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.926      
2 H 0.232      
3 H 0.232      
4 H 0.232      
5 H 0.232      


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 -16.735 0.000 0.000
y 0.000 -16.735 0.000
z 0.000 0.000 -16.735
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 5.046 0.000 0.000
y 0.000 5.046 0.000
z 0.000 0.000 5.046


<r2> (average value of r2) Å2
<r2> 19.516
(<r2>)1/2 4.418