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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-872.903594
Energy at 298.15K-872.911057
HF Energy-872.903594
Nuclear repulsion energy192.560388
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/6-31G(2df,p)
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 2220 2126 137.15      
2 A1 2210 2117 4.98      
3 A1 2192 2099 58.73      
4 A1 943 903 61.65      
5 A1 918 880 0.33      
6 A1 879 842 165.71      
7 A1 560 536 4.12      
8 A1 388 372 0.43      
9 A1 93 89 1.10      
10 A2 2218 2125 0.00      
11 A2 934 895 0.00      
12 A2 702 672 0.00      
13 A2 409 392 0.00      
14 A2 61 58 0.00      
15 B1 2223 2129 212.79      
16 B1 2201 2108 19.10      
17 B1 939 899 62.43      
18 B1 589 564 7.95      
19 B1 306 293 13.87      
20 B1 83 80 0.04      
21 B2 2218 2124 51.40      
22 B2 2206 2113 108.31      
23 B2 936 897 31.05      
24 B2 865 829 286.06      
25 B2 707 677 262.79      
26 B2 463 444 4.03      
27 B2 425 407 15.08      

Unscaled Zero Point Vibrational Energy (zpe) 14443.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13832.2 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 HSEh1PBE/6-31G(2df,p)
ABC
0.30526 0.06659 0.05797

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.904
Si2 0.000 1.932 -0.424
Si3 0.000 -1.932 -0.424
H4 1.204 0.000 1.784
H5 -1.204 0.000 1.784
H6 0.000 3.161 0.416
H7 0.000 -3.161 0.416
H8 1.207 1.953 -1.295
H9 -1.207 1.953 -1.295
H10 -1.207 -1.953 -1.295
H11 1.207 -1.953 -1.295

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34432.34431.49141.49143.19893.19893.17923.17923.17923.1792
Si22.34433.86393.17113.17111.48885.16211.48871.48874.16084.1608
Si32.34433.86393.17113.17115.16211.48884.16084.16081.48871.4887
H41.49143.17113.17112.40853.64913.64913.64584.37124.37123.6458
H51.49143.17113.17112.40853.64913.64914.37123.64583.64584.3712
H63.19891.48885.16213.64913.64916.32282.41712.41715.52685.5268
H73.19895.16211.48883.64913.64916.32285.52685.52682.41712.4171
H83.17921.48874.16083.64584.37122.41715.52682.41464.59293.9069
H93.17921.48874.16084.37123.64582.41715.52682.41463.90694.5929
H103.17924.16081.48874.37123.64585.52682.41714.59293.90692.4146
H113.17924.16081.48873.64584.37125.52682.41713.90694.59292.4146

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.169 S1 S2 H8 110.073
S1 S2 H9 110.073 S1 S3 H7 111.169
S1 S3 H10 110.073 S1 S3 H11 110.073
S2 S1 S3 110.999 S2 S1 H4 109.518
S2 S1 H5 109.518 S3 S1 H4 109.518
S3 S1 H5 109.518 H4 S1 H5 107.705
H6 S2 H8 108.539 H6 S2 H9 108.539
H7 S3 H10 108.539 H7 S3 H11 108.539
H8 S2 H9 108.380 H10 S3 H11 108.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.109      
2 Si -0.104      
3 Si -0.104      
4 H 0.043      
5 H 0.043      
6 H 0.039      
7 H 0.039      
8 H 0.038      
9 H 0.038      
10 H 0.038      
11 H 0.038      


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 0.078 0.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.112 0.000 0.000
y 0.000 -46.313 0.000
z 0.000 0.000 -45.796
Traceless
 xyz
x 0.942 0.000 0.000
y 0.000 -0.859 0.000
z 0.000 0.000 -0.083
Polar
3z2-r2-0.167
x2-y21.201
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.947 0.000 0.000
y 0.000 15.354 0.000
z 0.000 0.000 11.437


<r2> (average value of r2) Å2
<r2> 206.945
(<r2>)1/2 14.386