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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: TPSSh/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 TPSSh/3-21G*
 hartrees
Energy at 0K-868.944396
Energy at 298.15K 
HF Energy-868.944396
Nuclear repulsion energy193.426647
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/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 2278 2200 170.05      
2 A1 2270 2192 6.20      
3 A1 2247 2170 77.21      
4 A1 960 927 72.54      
5 A1 934 902 1.41      
6 A1 898 867 196.98      
7 A1 571 551 6.50      
8 A1 398 385 0.64      
9 A1 95 92 1.39      
10 A2 2275 2197 0.00      
11 A2 950 917 0.00      
12 A2 722 698 0.00      
13 A2 417 403 0.00      
14 A2 71i 69i 0.00      
15 B1 2280 2202 265.17      
16 B1 2256 2179 27.20      
17 B1 954 921 78.59      
18 B1 596 575 10.80      
19 B1 293 283 17.81      
20 B1 27i 26i 0.04      
21 B2 2276 2198 68.68      
22 B2 2264 2187 130.02      
23 B2 954 921 36.45      
24 B2 884 853 336.96      
25 B2 720 696 263.43      
26 B2 475 459 4.57      
27 B2 432 417 20.07      

Unscaled Zero Point Vibrational Energy (zpe) 14650.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 14148.2 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/3-21G*
ABC
0.30640 0.06743 0.05863

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.903
Si2 0.000 1.919 -0.423
Si3 0.000 -1.919 -0.423
H4 1.202 0.000 1.781
H5 -1.202 0.000 1.781
H6 0.000 3.152 0.407
H7 0.000 -3.152 0.407
H8 1.204 1.934 -1.294
H9 -1.204 1.934 -1.294
H10 -1.204 -1.934 -1.294
H11 1.204 -1.934 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33252.33251.48881.48883.19093.19093.16453.16453.16453.1645
Si22.33253.83873.16003.16001.48595.13891.48571.48574.13014.1301
Si32.33253.83873.16003.16005.13891.48594.13014.13011.48571.4857
H41.48883.16003.16002.40413.64283.64283.63254.35694.35693.6325
H51.48883.16003.16002.40413.64283.64284.35693.63253.63254.3569
H63.19091.48595.13893.64283.64286.30432.41312.41315.49655.4965
H73.19095.13891.48593.64283.64286.30435.49655.49652.41312.4131
H83.16451.48574.13013.63254.35692.41315.49652.40734.55653.8686
H93.16451.48574.13014.35693.63252.41315.49652.40733.86864.5565
H103.16454.13011.48574.35693.63255.49652.41314.55653.86862.4073
H113.16454.13011.48573.63254.35695.49652.41313.86864.55652.4073

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.436 S1 S2 H8 109.960
S1 S2 H9 109.960 S1 S3 H7 111.436
S1 S3 H10 109.960 S1 S3 H11 109.960
S2 S1 S3 110.742 S2 S1 H4 109.589
S2 S1 H5 109.589 S3 S1 H4 109.589
S3 S1 H5 109.589 H4 S1 H5 107.685
H6 S2 H8 108.593 H6 S2 H9 108.593
H7 S3 H10 108.593 H7 S3 H11 108.593
H8 S2 H9 108.222 H10 S3 H11 108.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.014      
2 Si 0.183      
3 Si 0.183      
4 H -0.031      
5 H -0.031      
6 H -0.048      
7 H -0.048      
8 H -0.049      
9 H -0.049      
10 H -0.049      
11 H -0.049      


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 0.055 0.055
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 8.953 0.000 0.000
y 0.000 13.900 0.000
z 0.000 0.000 10.380


<r2> (average value of r2) Å2
<r2> 205.608
(<r2>)1/2 14.339