return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2 (silicon dihydride)

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-290.456850
Energy at 298.15K-290.457465
HF Energy-290.456850
Nuclear repulsion energy9.840626
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 PBEPBE/6-311G**
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 1981 1963 245.55      
2 A1 979 970 78.84      
3 B2 1986 1968 271.79      

Unscaled Zero Point Vibrational Energy (zpe) 2472.8 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2450.3 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 PBEPBE/6-311G**
ABC
7.59766 6.95541 3.63118

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.136
H2 0.000 1.097 -0.951
H3 0.000 -1.097 -0.951

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.54351.5435
H21.54352.1931
H31.54352.1931

picture of silicon dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 90.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.226      
2 H -0.113      
3 H -0.113      


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 -0.197 0.197
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.189 0.000 0.000
y 0.000 -16.342 0.000
z 0.000 0.000 -18.268
Traceless
 xyz
x 5.116 0.000 0.000
y 0.000 -1.113 0.000
z 0.000 0.000 -4.003
Polar
3z2-r2-8.005
x2-y24.153
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.984 0.000 0.000
y 0.000 5.008 0.000
z 0.000 0.000 4.746


<r2> (average value of r2) Å2
<r2> 14.213
(<r2>)1/2 3.770

State 2 (3B1)

Jump to S1C1 An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.