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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: wB97X-D/6-311G**

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/6-311G**
 hartrees
Energy at 0K-873.288325
Energy at 298.15K-873.295906
HF Energy-873.288325
Nuclear repulsion energy192.786871
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/6-311G**
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 2195 2100 103.97      
2 A1 2190 2095 56.57      
3 A1 2166 2072 68.28      
4 A1 962 920 75.28      
5 A1 938 897 2.51      
6 A1 900 861 202.69      
7 A1 576 551 8.36      
8 A1 394 377 0.86      
9 A1 101 97 1.75      
10 A2 2190 2095 0.00      
11 A2 954 912 0.00      
12 A2 719 688 0.00      
13 A2 433 414 0.00      
14 A2 38 36 0.00      
15 B1 2195 2099 242.31      
16 B1 2171 2077 27.98      
17 B1 958 916 79.37      
18 B1 606 580 12.47      
19 B1 321 307 26.34      
20 B1 77 74 0.03      
21 B2 2194 2098 114.53      
22 B2 2185 2090 61.65      
23 B2 955 913 36.99      
24 B2 889 851 317.70      
25 B2 732 700 294.26      
26 B2 472 451 7.53      
27 B2 442 423 19.86      

Unscaled Zero Point Vibrational Energy (zpe) 14476.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13847.0 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/6-311G**
ABC
0.30554 0.06675 0.05809

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.904
Si2 0.000 1.930 -0.424
Si3 0.000 -1.930 -0.424
H4 1.203 0.000 1.780
H5 -1.203 0.000 1.780
H6 0.000 3.156 0.414
H7 0.000 -3.156 0.414
H8 1.205 1.946 -1.293
H9 -1.205 1.946 -1.293
H10 -1.205 -1.946 -1.293
H11 1.205 -1.946 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34292.34291.48821.48823.19413.19413.17313.17313.17313.1731
Si22.34293.86003.16733.16731.48535.15481.48581.48584.15154.1515
Si32.34293.86003.16733.16735.15481.48534.15154.15151.48581.4858
H41.48823.16733.16732.40563.64363.64363.63804.36274.36273.6380
H51.48823.16733.16732.40563.64363.64364.36273.63803.63804.3627
H63.19411.48535.15483.64363.64366.31252.41452.41455.51405.5140
H73.19415.15481.48533.64363.64366.31255.51405.51402.41452.4145
H83.17311.48584.15153.63804.36272.41455.51402.41034.57873.8930
H93.17311.48584.15154.36273.63802.41455.51402.41033.89304.5787
H103.17314.15151.48584.36273.63805.51402.41454.57873.89302.4103
H113.17314.15151.48583.63804.36275.51402.41453.89304.57872.4103

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.112 S1 S2 H8 109.918
S1 S2 H9 109.918 S1 S3 H7 111.112
S1 S3 H10 109.918 S1 S3 H11 109.918
S2 S1 S3 110.928 S2 S1 H4 109.501
S2 S1 H5 109.501 S3 S1 H4 109.501
S3 S1 H5 109.501 H4 S1 H5 107.853
H6 S2 H8 108.714 H6 S2 H9 108.714
H7 S3 H10 108.714 H7 S3 H11 108.714
H8 S2 H9 108.405 H10 S3 H11 108.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.133      
2 Si 0.350      
3 Si 0.350      
4 H -0.088      
5 H -0.088      
6 H -0.105      
7 H -0.105      
8 H -0.112      
9 H -0.112      
10 H -0.112      
11 H -0.112      


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 -45.943 0.000 0.000
y 0.000 -46.860 0.000
z 0.000 0.000 -46.606
Traceless
 xyz
x 0.789 0.000 0.000
y 0.000 -0.585 0.000
z 0.000 0.000 -0.204
Polar
3z2-r2-0.408
x2-y20.916
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.719 0.000 0.000
y 0.000 15.012 0.000
z 0.000 0.000 11.783


<r2> (average value of r2) Å2
<r2> 206.955
(<r2>)1/2 14.386