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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-872.663150
Energy at 298.15K-872.670711
HF Energy-872.605293
Nuclear repulsion energy189.833154
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 2190 2190 218.50      
2 A1 2170 2170 9.64      
3 A1 2154 2154 108.37      
4 A1 945 945 84.25      
5 A1 918 918 2.01      
6 A1 874 874 178.77      
7 A1 568 568 9.34      
8 A1 375 375 0.56      
9 A1 104 104 1.49      
10 A2 2186 2186 0.00      
11 A2 935 935 0.00      
12 A2 718 718 0.00      
13 A2 436 436 0.00      
14 A2 68 68 0.00      
15 B1 2192 2192 377.77      
16 B1 2170 2170 22.85      
17 B1 939 939 80.12      
18 B1 596 596 10.44      
19 B1 325 325 22.69      
20 B1 86 86 0.04      
21 B2 2187 2187 93.76      
22 B2 2164 2164 148.57      
23 B2 939 939 35.39      
24 B2 860 860 308.36      
25 B2 725 725 322.90      
26 B2 466 466 14.46      
27 B2 445 445 10.56      

Unscaled Zero Point Vibrational Energy (zpe) 14365.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14365.6 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
0.30759 0.06355 0.05579

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 0.893
Si2 0.000 1.979 -0.421
Si3 0.000 -1.979 -0.421
H4 1.213 0.000 1.784
H5 -1.213 0.000 1.784
H6 0.000 3.200 0.455
H7 0.000 -3.200 0.455
H8 1.218 2.021 -1.300
H9 -1.218 2.021 -1.300
H10 -1.218 -2.021 -1.300
H11 1.218 -2.021 -1.300

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37562.37561.50551.50553.23013.23013.22173.22173.22173.2217
Si22.37563.95863.20193.20191.50245.25301.50281.50284.27344.2734
Si32.37563.95863.20193.20195.25301.50244.27344.27341.50281.5028
H41.50553.20193.20192.42643.67173.67173.68804.41714.41713.6880
H51.50553.20193.20192.42643.67173.67174.41713.68803.68804.4171
H63.23011.50245.25303.67173.67176.40052.43982.43985.64175.6417
H73.23015.25301.50243.67173.67176.40055.64175.64172.43982.4398
H83.22171.50284.27343.68804.41712.43985.64172.43574.71984.0428
H93.22171.50284.27344.41713.68802.43985.64172.43574.04284.7198
H103.22174.27341.50284.41713.68805.64172.43984.71984.04282.4357
H113.22174.27341.50283.68804.41715.64172.43984.04284.71982.4357

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.786 S1 S2 H8 110.302
S1 S2 H9 110.302 S1 S3 H7 110.786
S1 S3 H10 110.302 S1 S3 H11 110.302
S2 S1 S3 112.853 S2 S1 H4 109.114
S2 S1 H5 109.114 S3 S1 H4 109.114
S3 S1 H5 109.114 H4 S1 H5 107.386
H6 S2 H8 108.557 H6 S2 H9 108.557
H7 S3 H10 108.557 H7 S3 H11 108.557
H8 S2 H9 108.266 H10 S3 H11 108.266
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 0.150      
2 Si 0.370      
3 Si 0.370      
4 H -0.106      
5 H -0.106      
6 H -0.113      
7 H -0.113      
8 H -0.114      
9 H -0.114      
10 H -0.114      
11 H -0.114      


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 0.024 0.024
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.386 0.000 0.000
y 0.000 -48.503 0.000
z 0.000 0.000 -48.142
Traceless
 xyz
x 0.937 0.000 0.000
y 0.000 -0.739 0.000
z 0.000 0.000 -0.197
Polar
3z2-r2-0.394
x2-y21.117
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.466 0.000 0.000
y 0.000 14.746 0.000
z 0.000 0.000 10.855


<r2> (average value of r2) Å2
<r2> 215.049
(<r2>)1/2 14.665