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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-868.933190
Energy at 298.15K 
HF Energy-868.933190
Nuclear repulsion energy194.433174
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 B1B95/3-21G*
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 2257 2155 140.96      
2 A1 2245 2144 4.35      
3 A1 2227 2127 63.56      
4 A1 945 902 64.75      
5 A1 918 876 0.05      
6 A1 878 838 184.54      
7 A1 563 538 5.29      
8 A1 405 387 0.65      
9 A1 94 90 1.32      
10 A2 2255 2153 0.00      
11 A2 934 892 0.00      
12 A2 713 680 0.00      
13 A2 410 391 0.00      
14 A2 69i 66i 0.00      
15 B1 2260 2158 221.30      
16 B1 2239 2138 17.41      
17 B1 938 896 70.35      
18 B1 585 559 10.09      
19 B1 287 274 15.84      
20 B1 22i 21i 0.06      
21 B2 2255 2153 52.79      
22 B2 2240 2139 113.93      
23 B2 939 897 35.36      
24 B2 864 825 304.34      
25 B2 706 674 253.11      
26 B2 482 461 3.89      
27 B2 426 407 20.93      

Unscaled Zero Point Vibrational Energy (zpe) 14486.9 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 13833.5 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 B1B95/3-21G*
ABC
0.30725 0.06855 0.05951

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.901
Si2 0.000 1.903 -0.422
Si3 0.000 -1.903 -0.422
H4 1.203 0.000 1.778
H5 -1.203 0.000 1.778
H6 0.000 3.139 0.404
H7 0.000 -3.139 0.404
H8 1.204 1.912 -1.292
H9 -1.204 1.912 -1.292
H10 -1.204 -1.912 -1.292
H11 1.204 -1.912 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.31742.31741.48871.48873.17773.17773.14943.14943.14943.1494
Si22.31743.80533.14753.14751.48635.10831.48601.48604.09424.0942
Si32.31743.80533.14753.14755.10831.48634.09424.09421.48601.4860
H41.48873.14753.14752.40633.63133.63133.61734.34514.34513.6173
H51.48873.14753.14752.40633.63133.63134.34513.61733.61734.3451
H63.17771.48635.10833.63133.63136.27702.41472.41475.46255.4625
H73.17775.10831.48633.63133.63136.27705.46255.46252.41472.4147
H83.14941.48604.09423.61734.34512.41475.46252.40834.51983.8247
H93.14941.48604.09424.34513.61732.41475.46252.40833.82474.5198
H103.14944.09421.48604.34513.61735.46252.41474.51983.82472.4083
H113.14944.09421.48603.61734.34515.46252.41473.82474.51982.4083

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.444 S1 S2 H8 109.867
S1 S2 H9 109.867 S1 S3 H7 111.444
S1 S3 H10 109.867 S1 S3 H11 109.867
S2 S1 S3 110.376 S2 S1 H4 109.648
S2 S1 H5 109.648 S3 S1 H4 109.648
S3 S1 H5 109.648 H4 S1 H5 107.833
H6 S2 H8 108.664 H6 S2 H9 108.664
H7 S3 H10 108.664 H7 S3 H11 108.664
H8 S2 H9 108.263 H10 S3 H11 108.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.054      
2 Si 0.125      
3 Si 0.125      
4 H -0.011      
5 H -0.011      
6 H -0.029      
7 H -0.029      
8 H -0.029      
9 H -0.029      
10 H -0.029      
11 H -0.029      


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 0.059 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.914 0.000 0.000
y 0.000 -46.688 0.000
z 0.000 0.000 -46.445
Traceless
 xyz
x 0.653 0.000 0.000
y 0.000 -0.509 0.000
z 0.000 0.000 -0.144
Polar
3z2-r2-0.288
x2-y20.774
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.956 0.000 0.000
y 0.000 13.907 0.000
z 0.000 0.000 10.398


<r2> (average value of r2) Å2
<r2> 203.017
(<r2>)1/2 14.248