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

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-6.059030
Energy at 298.15K-6.059275
HF Energy-6.059030
Nuclear repulsion energy6.994499
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/CEP-121G*
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 2325 2100 101.19      
2 A1 1662 1502 54.72      
3 A1 1019 920 102.55      
4 A1 735 664 61.76      
5 A2 899 812 0.00      
6 B1 1682 1520 114.12      
7 B1 940 849 186.77      
8 B2 2328 2103 198.25      
9 B2 810 732 141.28      

Unscaled Zero Point Vibrational Energy (zpe) 6199.4 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5600.5 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/CEP-121G*
ABC
2.29268 1.88838 1.63263

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.215 0.859
H3 0.000 -1.215 0.859
H4 -1.215 0.000 -0.859
H5 1.215 0.000 -0.859

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48851.48851.48851.4885
H21.48852.43072.43072.4307
H31.48852.43072.43072.4307
H41.48852.43072.43072.4307
H51.48852.43072.43072.4307

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 HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.306      
2 H -0.077      
3 H -0.077      
4 H -0.077      
5 H -0.077      


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 -15.478 0.000 0.000
y 0.000 -15.478 0.000
z 0.000 0.000 -15.478
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 3.497 0.000 0.000
y 0.000 3.497 0.000
z 0.000 0.000 3.497


<r2> (average value of r2) Å2
<r2> 18.530
(<r2>)1/2 4.305