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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-863.254460
Energy at 298.15K-863.262628
HF Energy-863.254460
Nuclear repulsion energy198.718423
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 B3LYP/STO-3G
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 2699 2409 35.84      
2 A1 2647 2362 22.43      
3 A1 2646 2361 0.07      
4 A1 1145 1021 108.88      
5 A1 1131 1009 0.03      
6 A1 1071 956 203.37      
7 A1 678 605 15.71      
8 A1 485 433 2.98      
9 A1 136 121 2.32      
10 A2 2697 2407 0.00      
11 A2 1135 1013 0.00      
12 A2 867 774 0.00      
13 A2 563 502 0.00      
14 A2 90 80 0.00      
15 B1 2699 2409 62.66      
16 B1 2679 2391 11.30      
17 B1 1137 1015 96.78      
18 B1 706 630 17.38      
19 B1 422 377 32.71      
20 B1 96 86 0.03      
21 B2 2699 2408 14.39      
22 B2 2646 2361 20.23      
23 B2 1138 1015 32.48      
24 B2 1056 942 317.91      
25 B2 888 793 382.34      
26 B2 600 535 6.87      
27 B2 575 513 24.40      

Unscaled Zero Point Vibrational Energy (zpe) 17665.3 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15764.5 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 B3LYP/STO-3G
ABC
0.34631 0.06910 0.06101

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.833
Si2 0.000 1.896 -0.393
Si3 0.000 -1.896 -0.393
H4 1.156 0.000 1.703
H5 -1.156 0.000 1.703
H6 0.000 3.067 0.454
H7 0.000 -3.067 0.454
H8 1.165 1.971 -1.244
H9 -1.165 1.971 -1.244
H10 -1.165 -1.971 -1.244
H11 1.165 -1.971 -1.244

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.25752.25751.44671.44673.09013.09013.09093.09093.09093.0909
Si22.25753.79223.05313.05311.44505.03471.44511.44514.12734.1273
Si32.25753.79223.05313.05315.03471.44504.12734.12731.44511.4451
H41.44673.05313.05312.31173.50713.50713.54494.23724.23723.5449
H51.44673.05313.05312.31173.50713.50714.23723.54493.54494.2372
H63.09011.44505.03473.50713.50716.13372.33312.33315.44235.4423
H73.09015.03471.44503.50713.50716.13375.44235.44232.33312.3331
H83.09091.44514.12733.54494.23722.33315.44232.33064.57893.9414
H93.09091.44514.12734.23723.54492.33315.44232.33063.94144.5789
H103.09094.12731.44514.23723.54495.44232.33314.57893.94142.3306
H113.09094.12731.44513.54494.23725.44232.33313.94144.57892.3306

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.248 S1 S2 H8 111.290
S1 S2 H9 111.290 S1 S3 H7 111.248
S1 S3 H10 111.290 S1 S3 H11 111.290
S2 S1 S3 114.261 S2 S1 H4 109.050
S2 S1 H5 109.050 S3 S1 H4 109.050
S3 S1 H5 109.050 H4 S1 H5 106.059
H6 S2 H8 107.665 H6 S2 H9 107.665
H7 S3 H10 107.665 H7 S3 H11 107.665
H8 S2 H9 107.493 H10 S3 H11 107.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.263      
2 Si 0.385      
3 Si 0.385      
4 H -0.128      
5 H -0.128      
6 H -0.128      
7 H -0.128      
8 H -0.130      
9 H -0.130      
10 H -0.130      
11 H -0.130      


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 0.084 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.706 0.000 0.000
y 0.000 -42.363 0.000
z 0.000 0.000 -41.397
Traceless
 xyz
x 1.174 0.000 0.000
y 0.000 -1.312 0.000
z 0.000 0.000 0.138
Polar
3z2-r20.275
x2-y21.657
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.279 0.000 0.000
y 0.000 6.643 0.000
z 0.000 0.000 4.811


<r2> (average value of r2) Å2
<r2> 195.449
(<r2>)1/2 13.980