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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-873.327234
Energy at 298.15K-873.334820
HF Energy-873.327234
Nuclear repulsion energy192.356442
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 mPW1PW91/6-311G**
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 2234 2137 141.26      
2 A1 2224 2128 8.80      
3 A1 2205 2110 62.51      
4 A1 951 910 70.77      
5 A1 926 886 0.87      
6 A1 887 849 187.92      
7 A1 569 544 6.91      
8 A1 386 370 0.69      
9 A1 97 92 1.48      
10 A2 2232 2135 0.00      
11 A2 943 902 0.00      
12 A2 711 680 0.00      
13 A2 422 404 0.00      
14 A2 69 66 0.00      
15 B1 2237 2140 229.36      
16 B1 2214 2119 20.76      
17 B1 948 907 73.38      
18 B1 597 571 11.06      
19 B1 316 302 21.28      
20 B1 90 86 0.06      
21 B2 2233 2136 62.81      
22 B2 2220 2124 101.25      
23 B2 945 904 34.98      
24 B2 875 837 308.98      
25 B2 719 687 290.18      
26 B2 465 445 7.29      
27 B2 438 419 17.99      

Unscaled Zero Point Vibrational Energy (zpe) 14575.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13944.8 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 mPW1PW91/6-311G**
ABC
0.30832 0.06605 0.05767

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.897
Si2 0.000 1.940 -0.421
Si3 0.000 -1.940 -0.421
H4 1.204 0.000 1.776
H5 -1.204 0.000 1.776
H6 0.000 3.161 0.430
H7 0.000 -3.161 0.430
H8 1.208 1.968 -1.291
H9 -1.208 1.968 -1.291
H10 -1.208 -1.968 -1.291
H11 1.208 -1.968 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34582.34581.49111.49113.19533.19533.18063.18063.18063.1806
Si22.34583.88103.16923.16921.48835.17221.48841.48844.18184.1818
Si32.34583.88103.16923.16925.17221.48834.18184.18181.48841.4884
H41.49113.16923.16922.40863.64063.64063.64394.36984.36983.6439
H51.49113.16923.16922.40863.64063.64064.36983.64393.64394.3698
H63.19531.48835.17223.64063.64066.32222.41782.41785.54305.5430
H73.19535.17221.48833.64063.64066.32225.54305.54302.41782.4178
H83.18061.48844.18183.64394.36982.41785.54302.41504.61723.9352
H93.18061.48844.18184.36983.64392.41785.54302.41503.93524.6172
H103.18064.18181.48844.36983.64395.54302.41784.61723.93522.4150
H113.18064.18181.48843.64394.36985.54302.41783.93524.61722.4150

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.911 S1 S2 H8 110.085
S1 S2 H9 110.085 S1 S3 H7 110.911
S1 S3 H10 110.085 S1 S3 H11 110.085
S2 S1 S3 111.628 S2 S1 H4 109.348
S2 S1 H5 109.348 S3 S1 H4 109.348
S3 S1 H5 109.348 H4 S1 H5 107.738
H6 S2 H8 108.629 H6 S2 H9 108.629
H7 S3 H10 108.629 H7 S3 H11 108.629
H8 S2 H9 108.441 H10 S3 H11 108.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.095      
2 Si 0.291      
3 Si 0.291      
4 H -0.068      
5 H -0.068      
6 H -0.086      
7 H -0.086      
8 H -0.092      
9 H -0.092      
10 H -0.092      
11 H -0.092      


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 0.052 0.052
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.810 0.000 0.000
y 0.000 -46.772 0.000
z 0.000 0.000 -46.449
Traceless
 xyz
x 0.801 0.000 0.000
y 0.000 -0.642 0.000
z 0.000 0.000 -0.159
Polar
3z2-r2-0.317
x2-y20.962
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.745 0.000 0.000
y 0.000 15.431 0.000
z 0.000 0.000 11.883


<r2> (average value of r2) Å2
<r2> 208.157
(<r2>)1/2 14.428