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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-873.295888
Energy at 298.15K-873.303310
HF Energy-873.295888
Nuclear repulsion energy192.081896
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 TPSSh/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 2259 2166 207.63      
2 A1 2251 2158 9.86      
3 A1 2227 2135 83.43      
4 A1 964 925 81.62      
5 A1 939 900 0.58      
6 A1 899 862 182.42      
7 A1 569 545 6.93      
8 A1 387 371 0.72      
9 A1 96 92 1.37      
10 A2 2257 2164 0.00      
11 A2 952 913 0.00      
12 A2 717 688 0.00      
13 A2 418 401 0.00      
14 A2 21 21 0.00      
15 B1 2262 2169 327.18      
16 B1 2236 2143 36.77      
17 B1 957 917 78.78      
18 B1 599 574 9.94      
19 B1 310 297 19.03      
20 B1 61 58 0.10      
21 B2 2257 2164 81.30      
22 B2 2245 2153 135.46      
23 B2 958 918 31.28      
24 B2 884 848 336.06      
25 B2 726 696 302.72      
26 B2 470 450 4.53      
27 B2 436 418 19.49      

Unscaled Zero Point Vibrational Energy (zpe) 14678.6 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 14072.4 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 TPSSh/6-31G**
ABC
0.31467 0.06508 0.05712

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.883
Si2 0.000 1.956 -0.416
Si3 0.000 -1.956 -0.416
H4 1.198 0.000 1.765
H5 -1.198 0.000 1.765
H6 0.000 3.163 0.448
H7 0.000 -3.163 0.448
H8 1.203 2.000 -1.285
H9 -1.203 2.000 -1.285
H10 -1.203 -2.000 -1.285
H11 1.203 -2.000 -1.285

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34782.34781.48791.48793.19263.19263.18553.18553.18553.1855
Si22.34783.91123.16513.16511.48495.19101.48491.48494.22474.2247
Si32.34783.91123.16513.16515.19101.48494.22474.22471.48491.4849
H41.48793.16513.16512.39643.62963.62963.64724.36694.36693.6472
H51.48793.16513.16512.39643.62963.62964.36693.64723.64724.3669
H63.19261.48495.19103.62963.62966.32582.40952.40955.57725.5772
H73.19265.19101.48493.62963.62966.32585.57725.57722.40952.4095
H83.18551.48494.22473.64724.36692.40955.57722.40694.66783.9994
H93.18551.48494.22474.36693.64722.40955.57722.40693.99944.6678
H103.18554.22471.48494.36693.64725.57722.40954.66783.99942.4069
H113.18554.22471.48493.64724.36695.57722.40953.99944.66782.4069

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.798 S1 S2 H8 110.395
S1 S2 H9 110.395 S1 S3 H7 110.798
S1 S3 H10 110.395 S1 S3 H11 110.395
S2 S1 S3 112.806 S2 S1 H4 109.151
S2 S1 H5 109.151 S3 S1 H4 109.151
S3 S1 H5 109.151 H4 S1 H5 107.280
H6 S2 H8 108.450 H6 S2 H9 108.450
H7 S3 H10 108.450 H7 S3 H11 108.450
H8 S2 H9 108.277 H10 S3 H11 108.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.092      
2 Si 0.291      
3 Si 0.291      
4 H -0.077      
5 H -0.077      
6 H -0.086      
7 H -0.086      
8 H -0.087      
9 H -0.087      
10 H -0.087      
11 H -0.087      


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 0.025 0.025
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.283 0.000 0.000
y 0.000 14.522 0.000
z 0.000 0.000 10.699


<r2> (average value of r2) Å2
<r2> 209.476
(<r2>)1/2 14.473