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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-868.300587
Energy at 298.15K 
HF Energy-868.300587
Nuclear repulsion energy191.769961
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/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 2193 2112 129.33      
2 A1 2174 2094 8.60      
3 A1 2160 2081 74.08      
4 A1 929 895 55.32      
5 A1 894 862 13.05      
6 A1 842 811 157.27      
7 A1 551 531 6.49      
8 A1 375 361 0.23      
9 A1 101 97 1.17      
10 A2 2188 2108 0.00      
11 A2 919 885 0.00      
12 A2 705 679 0.00      
13 A2 423 407 0.00      
14 A2 18i 18i 0.00      
15 B1 2195 2114 236.62      
16 B1 2177 2097 4.87      
17 B1 924 890 62.82      
18 B1 572 551 9.39      
19 B1 290 279 14.91      
20 B1 53 51 0.02      
21 B2 2191 2110 73.25      
22 B2 2168 2089 105.12      
23 B2 925 891 35.38      
24 B2 826 796 264.60      
25 B2 682 657 217.57      
26 B2 451 434 11.35      
27 B2 424 408 10.28      

Unscaled Zero Point Vibrational Energy (zpe) 14155.3 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 13635.8 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 HSEh1PBE/3-21G
ABC
0.28983 0.06749 0.05813

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.938
Si2 0.000 1.918 -0.437
Si3 0.000 -1.918 -0.437
H4 1.220 0.000 1.815
H5 -1.220 0.000 1.815
H6 0.000 3.182 0.372
H7 0.000 -3.182 0.372
H8 1.217 1.900 -1.316
H9 -1.217 1.900 -1.316
H10 -1.217 -1.900 -1.316
H11 1.217 -1.900 -1.316

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36002.36001.50261.50263.23203.23203.18903.18903.18903.1890
Si22.36003.83603.19993.19991.50105.16391.50101.50104.10264.1026
Si32.36003.83603.19993.19995.16391.50104.10264.10261.50101.5010
H41.50263.19993.19992.44043.70073.70073.66194.39894.39893.6619
H51.50263.19993.19992.44043.70073.70074.39893.66193.66194.3989
H63.23201.50105.16393.70073.70076.36412.44402.44405.49175.4917
H73.23205.16391.50103.70073.70076.36415.49175.49172.44402.4440
H83.18901.50104.10263.66194.39892.44405.49172.43414.51303.8003
H93.18901.50104.10264.39893.66192.44405.49172.43413.80034.5130
H103.18904.10261.50104.39893.66195.49172.44404.51303.80032.4341
H113.18904.10261.50103.66194.39895.49172.44403.80034.51302.4341

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.729 S1 S2 H8 109.347
S1 S2 H9 109.347 S1 S3 H7 111.729
S1 S3 H10 109.347 S1 S3 H11 109.347
S2 S1 S3 108.724 S2 S1 H4 109.878
S2 S1 H5 109.878 S3 S1 H4 109.878
S3 S1 H5 109.878 H4 S1 H5 108.597
H6 S2 H8 109.002 H6 S2 H9 109.002
H7 S3 H10 109.002 H7 S3 H11 109.002
H8 S2 H9 108.349 H10 S3 H11 108.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.004      
2 Si 0.261      
3 Si 0.261      
4 H -0.051      
5 H -0.051      
6 H -0.071      
7 H -0.071      
8 H -0.070      
9 H -0.070      
10 H -0.070      
11 H -0.070      


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 0.054 0.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.546 0.000 0.000
y 0.000 -47.851 0.000
z 0.000 0.000 -47.924
Traceless
 xyz
x 0.342 0.000 0.000
y 0.000 -0.116 0.000
z 0.000 0.000 -0.226
Polar
3z2-r2-0.452
x2-y20.306
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.324 0.000 0.000
y 0.000 14.447 0.000
z 0.000 0.000 10.877


<r2> (average value of r2) Å2
<r2> 207.896
(<r2>)1/2 14.419