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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-872.788070
Energy at 298.15K-872.795761
HF Energy-872.705740
Nuclear repulsion energy192.275540
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 B2PLYP/6-31G*
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 2279 2163 202.19      
2 A1 2268 2153 15.49      
3 A1 2244 2130 93.33      
4 A1 973 924 77.88      
5 A1 950 902 9.58      
6 A1 915 869 198.84      
7 A1 582 553 8.30      
8 A1 396 375 0.80      
9 A1 101 95 1.54      
10 A2 2276 2160 0.00      
11 A2 963 914 0.00      
12 A2 730 693 0.00      
13 A2 433 411 0.00      
14 A2 77 73 0.00      
15 B1 2281 2165 331.44      
16 B1 2254 2139 43.85      
17 B1 967 918 86.73      
18 B1 614 582 10.90      
19 B1 324 308 22.24      
20 B1 98 93 0.05      
21 B2 2277 2161 91.42      
22 B2 2263 2148 132.98      
23 B2 965 916 35.91      
24 B2 905 859 335.47      
25 B2 749 711 332.10      
26 B2 478 454 5.92      
27 B2 452 429 19.70      

Unscaled Zero Point Vibrational Energy (zpe) 14905.6 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 14148.4 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 B2PLYP/6-31G*
ABC
0.31297 0.06549 0.05738

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.887
Si2 0.000 1.949 -0.417
Si3 0.000 -1.949 -0.417
H4 1.200 0.000 1.770
H5 -1.200 0.000 1.770
H6 0.000 3.163 0.440
H7 0.000 -3.163 0.440
H8 1.204 1.987 -1.287
H9 -1.204 1.987 -1.287
H10 -1.204 -1.987 -1.287
H11 1.204 -1.987 -1.287

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34512.34511.48951.48953.19413.19413.18213.18213.18213.1821
Si22.34513.89843.16563.16561.48605.18341.48621.48624.20744.2074
Si32.34513.89843.16563.16565.18341.48604.20744.20741.48621.4862
H41.48953.16563.16562.39943.63443.63443.64614.36724.36723.6461
H51.48953.16563.16562.39943.63443.63444.36723.64613.64614.3672
H63.19411.48605.18343.63443.63446.32552.41202.41205.56395.5639
H73.19415.18341.48603.63443.63446.32555.56395.56392.41202.4120
H83.18211.48624.20743.64614.36722.41205.56392.40854.64713.9742
H93.18211.48624.20744.36723.64612.41205.56392.40853.97424.6471
H103.18214.20741.48624.36723.64615.56392.41204.64713.97422.4085
H113.18214.20741.48623.64614.36725.56392.41203.97424.64712.4085

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.972 S1 S2 H8 110.288
S1 S2 H9 110.288 S1 S3 H7 110.972
S1 S3 H10 110.288 S1 S3 H11 110.288
S2 S1 S3 112.439 S2 S1 H4 109.242
S2 S1 H5 109.242 S3 S1 H4 109.242
S3 S1 H5 109.242 H4 S1 H5 107.300
H6 S2 H8 108.486 H6 S2 H9 108.486
H7 S3 H10 108.486 H7 S3 H11 108.486
H8 S2 H9 108.244 H10 S3 H11 108.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.066      
2 Si 0.222      
3 Si 0.222      
4 H -0.057      
5 H -0.057      
6 H -0.065      
7 H -0.065      
8 H -0.067      
9 H -0.067      
10 H -0.067      
11 H -0.067      


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 0.050 0.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.857 0.000 0.000
y 0.000 -47.187 0.000
z 0.000 0.000 -46.669
Traceless
 xyz
x 1.071 0.000 0.000
y 0.000 -0.924 0.000
z 0.000 0.000 -0.147
Polar
3z2-r2-0.294
x2-y21.330
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.064 0.000 0.000
y 0.000 14.046 0.000
z 0.000 0.000 10.436


<r2> (average value of r2) Å2
<r2> 209.113
(<r2>)1/2 14.461