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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: TPSSh/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-873.390177
Energy at 298.15K-873.397679
HF Energy-873.390177
Nuclear repulsion energy192.195279
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/cc-pCVTZ
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 2230 2230 144.32      
2 A1 2223 2223 6.67      
3 A1 2200 2200 60.60      
4 A1 958 958 72.38      
5 A1 934 934 0.93      
6 A1 895 895 174.49      
7 A1 564 564 5.27      
8 A1 381 381 0.51      
9 A1 94 94 1.23      
10 A2 2228 2228 0.00      
11 A2 948 948 0.00      
12 A2 708 708 0.00      
13 A2 412 412 0.00      
14 A2 50 50 0.00      
15 B1 2233 2233 219.95      
16 B1 2207 2207 25.80      
17 B1 952 952 70.26      
18 B1 594 594 8.89      
19 B1 308 308 16.94      
20 B1 72 72 0.08      
21 B2 2228 2228 57.93      
22 B2 2218 2218 106.81      
23 B2 952 952 30.69      
24 B2 881 881 326.39      
25 B2 717 717 278.40      
26 B2 459 459 5.86      
27 B2 429 429 17.02      

Unscaled Zero Point Vibrational Energy (zpe) 14536.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14536.8 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/cc-pCVTZ
ABC
0.31129 0.06549 0.05732

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.891
Si2 0.000 1.949 -0.419
Si3 0.000 -1.949 -0.419
H4 1.199 0.000 1.771
H5 -1.199 0.000 1.771
H6 0.000 3.163 0.434
H7 0.000 -3.163 0.434
H8 1.203 1.985 -1.287
H9 -1.203 1.985 -1.287
H10 -1.203 -1.985 -1.287
H11 1.203 -1.985 -1.287

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34882.34881.48701.48703.19603.19603.18303.18303.18303.1830
Si22.34883.89863.16743.16741.48395.18331.48391.48394.20464.2046
Si32.34883.89863.16743.16745.18331.48394.20464.20461.48391.4839
H41.48703.16743.16742.39813.63723.63723.64524.36564.36563.6452
H51.48703.16743.16742.39813.63723.63724.36563.64523.64524.3656
H63.19601.48395.18333.63723.63726.32642.40812.40815.56005.5600
H73.19605.18331.48393.63723.63726.32645.56005.56002.40812.4081
H83.18301.48394.20463.64524.36562.40815.56002.40654.64233.9698
H93.18301.48394.20464.36563.64522.40815.56002.40653.96984.6423
H103.18304.20461.48394.36563.64525.56002.40814.64233.96982.4065
H113.18304.20461.48393.64524.36565.56002.40813.96984.64232.4065

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.977 S1 S2 H8 110.250
S1 S2 H9 110.250 S1 S3 H7 110.977
S1 S3 H10 110.250 S1 S3 H11 110.250
S2 S1 S3 112.181 S2 S1 H4 109.265
S2 S1 H5 109.265 S3 S1 H4 109.265
S3 S1 H5 109.265 H4 S1 H5 107.484
H6 S2 H8 108.464 H6 S2 H9 108.464
H7 S3 H10 108.464 H7 S3 H11 108.464
H8 S2 H9 108.365 H10 S3 H11 108.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.069      
2 Si 0.115      
3 Si 0.115      
4 H -0.039      
5 H -0.039      
6 H -0.036      
7 H -0.036      
8 H -0.037      
9 H -0.037      
10 H -0.037      
11 H -0.037      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.113 0.000 0.000
y 0.000 16.405 0.000
z 0.000 0.000 12.438


<r2> (average value of r2) Å2
<r2> 209.034
(<r2>)1/2 14.458