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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-872.970854
Energy at 298.15K-872.978379
HF Energy-872.970854
Nuclear repulsion energy192.845986
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 HSEh1PBE/6-311+G(3df,2p)
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 2214 2214 130.39      
2 A1 2204 2204 8.37      
3 A1 2184 2184 56.11      
4 A1 943 943 62.91      
5 A1 917 917 0.35      
6 A1 878 878 170.32      
7 A1 560 560 4.75      
8 A1 387 387 0.52      
9 A1 92 92 1.17      
10 A2 2212 2212 0.00      
11 A2 936 936 0.00      
12 A2 702 702 0.00      
13 A2 409 409 0.00      
14 A2 75 75 0.00      
15 B1 2217 2217 209.50      
16 B1 2194 2194 18.28      
17 B1 941 941 64.45      
18 B1 588 588 8.63      
19 B1 307 307 16.00      
20 B1 94 94 0.06      
21 B2 2212 2212 60.15      
22 B2 2200 2200 96.53      
23 B2 937 937 33.32      
24 B2 865 865 291.71      
25 B2 707 707 269.32      
26 B2 462 462 5.10      
27 B2 426 426 16.65      

Unscaled Zero Point Vibrational Energy (zpe) 14430.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14430.5 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 HSEh1PBE/6-311+G(3df,2p)
ABC
0.30675 0.06674 0.05814

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.901
Si2 0.000 1.930 -0.423
Si3 0.000 -1.930 -0.423
H4 1.205 0.000 1.778
H5 -1.205 0.000 1.778
H6 0.000 3.156 0.418
H7 0.000 -3.156 0.418
H8 1.207 1.949 -1.292
H9 -1.207 1.949 -1.292
H10 -1.207 -1.949 -1.292
H11 1.207 -1.949 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34032.34031.49011.49013.19303.19303.17253.17253.17253.1725
Si22.34033.85973.16533.16531.48725.15531.48721.48724.15454.1545
Si32.34033.85973.16533.16535.15531.48724.15454.15451.48721.4872
H41.49013.16533.16532.40943.64183.64183.63644.36344.36343.6364
H51.49013.16533.16532.40943.64183.64184.36343.63643.63644.3634
H63.19301.48725.15533.64183.64186.31272.41612.41615.51815.5181
H73.19305.15531.48723.64183.64186.31275.51815.51812.41612.4161
H83.17251.48724.15453.63644.36342.41615.51812.41374.58543.8988
H93.17251.48724.15454.36343.63642.41615.51812.41373.89884.5854
H103.17254.15451.48724.36343.63645.51812.41614.58543.89882.4137
H113.17254.15451.48723.63644.36345.51812.41613.89884.58542.4137

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.111 S1 S2 H8 109.957
S1 S2 H9 109.957 S1 S3 H7 111.111
S1 S3 H10 109.957 S1 S3 H11 109.957
S2 S1 S3 111.104 S2 S1 H4 109.447
S2 S1 H5 109.447 S3 S1 H4 109.447
S3 S1 H5 109.447 H4 S1 H5 107.889
H6 S2 H8 108.640 H6 S2 H9 108.640
H7 S3 H10 108.640 H7 S3 H11 108.640
H8 S2 H9 108.478 H10 S3 H11 108.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.166      
2 Si 0.078      
3 Si 0.078      
4 H -0.047      
5 H -0.047      
6 H -0.039      
7 H -0.039      
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 0.074 0.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.751 0.000 0.000
y 0.000 -46.729 0.000
z 0.000 0.000 -46.381
Traceless
 xyz
x 0.804 0.000 0.000
y 0.000 -0.663 0.000
z 0.000 0.000 -0.141
Polar
3z2-r2-0.282
x2-y20.978
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.539 0.000 0.000
y 0.000 16.965 0.000
z 0.000 0.000 12.981


<r2> (average value of r2) Å2
<r2> 206.763
(<r2>)1/2 14.379