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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-873.188556
Energy at 298.15K-873.196007
HF Energy-873.188556
Nuclear repulsion energy190.170767
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 BLYP/6-31+G**
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 2168 2157 198.85      
2 A1 2156 2145 4.93      
3 A1 2132 2121 83.48      
4 A1 933 928 71.06      
5 A1 910 905 1.08      
6 A1 872 867 174.73      
7 A1 552 549 6.90      
8 A1 364 362 0.66      
9 A1 98 98 1.61      
10 A2 2167 2156 0.00      
11 A2 925 920 0.00      
12 A2 697 693 0.00      
13 A2 417 415 0.00      
14 A2 70 70 0.00      
15 B1 2173 2161 296.39      
16 B1 2143 2132 39.37      
17 B1 929 924 67.85      
18 B1 582 579 10.19      
19 B1 313 312 21.27      
20 B1 90 89 0.02      
21 B2 2167 2155 62.55      
22 B2 2151 2140 151.02      
23 B2 926 921 28.51      
24 B2 859 854 315.97      
25 B2 710 706 332.84      
26 B2 447 445 9.59      
27 B2 428 426 10.94      

Unscaled Zero Point Vibrational Energy (zpe) 14189.9 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14114.7 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 BLYP/6-31+G**
ABC
0.31164 0.06346 0.05582

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.886
Si2 0.000 1.981 -0.418
Si3 0.000 -1.981 -0.418
H4 1.207 0.000 1.776
H5 -1.207 0.000 1.776
H6 0.000 3.193 0.461
H7 0.000 -3.193 0.461
H8 1.213 2.032 -1.293
H9 -1.213 2.032 -1.293
H10 -1.213 -2.032 -1.293
H11 1.213 -2.032 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37132.37131.50021.50023.22123.22123.21673.21673.21673.2167
Si22.37133.96213.19303.19301.49685.24821.49661.49664.28284.2828
Si32.37133.96213.19303.19305.24821.49684.28284.28281.49661.4966
H41.50023.19303.19302.41423.65843.65843.68114.40534.40533.6811
H51.50023.19303.19302.41423.65843.65844.40533.68113.68114.4053
H63.22121.49685.24823.65843.65846.38622.42782.42785.64355.6435
H73.22125.24821.49683.65843.65846.38625.64355.64352.42782.4278
H83.21671.49664.28283.68114.40532.42785.64352.42574.73314.0642
H93.21671.49664.28284.40533.68112.42785.64352.42574.06424.7331
H103.21674.28281.49664.40533.68115.64352.42784.73314.06422.4257
H113.21674.28281.49663.68114.40535.64352.42784.06424.73312.4257

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.731 S1 S2 H8 110.484
S1 S2 H9 110.484 S1 S3 H7 110.731
S1 S3 H10 110.484 S1 S3 H11 110.484
S2 S1 S3 113.320 S2 S1 H4 109.045
S2 S1 H5 109.045 S3 S1 H4 109.045
S3 S1 H5 109.045 H4 S1 H5 107.155
H6 S2 H8 108.396 H6 S2 H9 108.396
H7 S3 H10 108.396 H7 S3 H11 108.396
H8 S2 H9 108.270 H10 S3 H11 108.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.079      
2 Si 0.229      
3 Si 0.229      
4 H -0.060      
5 H -0.060      
6 H -0.067      
7 H -0.067      
8 H -0.071      
9 H -0.071      
10 H -0.071      
11 H -0.071      


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 0.035 0.035
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.515 0.000 0.000
y 0.000 -47.924 0.000
z 0.000 0.000 -47.295
Traceless
 xyz
x 1.095 0.000 0.000
y 0.000 -1.020 0.000
z 0.000 0.000 -0.075
Polar
3z2-r2-0.150
x2-y21.410
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.893 0.000 0.000
y 0.000 16.593 0.000
z 0.000 0.000 12.352


<r2> (average value of r2) Å2
<r2> 214.392
(<r2>)1/2 14.642