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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: wB97X-D/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/CEP-121G
 hartrees
Energy at 0K-16.358564
Energy at 298.15K-16.366793
HF Energy-16.358564
Nuclear repulsion energy33.922621
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 wB97X-D/CEP-121G
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 2238 2238 214.25      
2 A1 2215 2215 2.47      
3 A1 2203 2203 118.60      
4 A1 954 954 85.25      
5 A1 939 939 0.47      
6 A1 878 878 159.35      
7 A1 585 585 8.82      
8 A1 385 385 0.44      
9 A1 109 109 1.19      
10 A2 2230 2230 0.00      
11 A2 942 942 0.00      
12 A2 723 723 0.00      
13 A2 466 466 0.00      
14 A2 207 207 0.00      
15 B1 2237 2237 409.99      
16 B1 2218 2218 15.83      
17 B1 946 946 71.22      
18 B1 615 615 9.53      
19 B1 391 391 24.81      
20 B1 204 204 0.01      
21 B2 2235 2235 112.34      
22 B2 2207 2207 130.12      
23 B2 947 947 32.87      
24 B2 864 864 271.17      
25 B2 727 727 281.29      
26 B2 487 487 21.56      
27 B2 458 458 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 14804.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14804.6 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 wB97X-D/CEP-121G
ABC
0.29760 0.06426 0.05602

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.915
Si2 0.000 1.967 -0.429
Si3 0.000 -1.967 -0.429
H4 1.218 0.000 1.809
H5 -1.218 0.000 1.809
H6 0.000 3.212 0.423
H7 0.000 -3.212 0.423
H8 1.223 1.993 -1.313
H9 -1.223 1.993 -1.313
H10 -1.223 -1.993 -1.313
H11 1.223 -1.993 -1.313

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.38242.38241.51081.51083.24963.24963.22983.22983.22983.2298
Si22.38243.93413.21893.21891.50875.24881.50921.50924.23774.2377
Si32.38243.93413.21893.21895.24881.50874.23774.23771.50921.5092
H41.51083.21893.21892.43603.70433.70433.70384.43584.43583.7038
H51.51083.21893.21892.43603.70433.70434.43583.70383.70384.4358
H63.24961.50875.24883.70433.70436.42422.44862.44865.62155.6215
H73.24965.24881.50873.70433.70436.42425.62155.62152.44862.4486
H83.22981.50924.23773.70384.43582.44865.62152.44584.67643.9858
H93.22981.50924.23774.43583.70382.44865.62152.44583.98584.6764
H103.22984.23771.50924.43583.70385.62152.44864.67643.98582.4458
H113.22984.23771.50923.70384.43585.62152.44863.98584.67642.4458

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.270 S1 S2 H8 110.157
S1 S2 H9 110.157 S1 S3 H7 111.270
S1 S3 H10 110.157 S1 S3 H11 110.157
S2 S1 S3 111.310 S2 S1 H4 109.499
S2 S1 H5 109.499 S3 S1 H4 109.499
S3 S1 H5 109.499 H4 S1 H5 107.451
H6 S2 H8 108.462 H6 S2 H9 108.462
H7 S3 H10 108.462 H7 S3 H11 108.462
H8 S2 H9 108.254 H10 S3 H11 108.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.089      
2 Si 0.258      
3 Si 0.258      
4 H -0.067      
5 H -0.067      
6 H -0.077      
7 H -0.077      
8 H -0.079      
9 H -0.079      
10 H -0.079      
11 H -0.079      


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 0.068 0.068
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.871 0.000 0.000
y 0.000 -43.820 0.000
z 0.000 0.000 -43.496
Traceless
 xyz
x 0.788 0.000 0.000
y 0.000 -0.637 0.000
z 0.000 0.000 -0.150
Polar
3z2-r2-0.301
x2-y20.950
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.267 0.000 0.000
y 0.000 14.421 0.000
z 0.000 0.000 11.248


<r2> (average value of r2) Å2
<r2> 122.151
(<r2>)1/2 11.052