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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/cc-pV(D+d)Z

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/cc-pV(D+d)Z
 hartrees
Energy at 0K-873.229877
Energy at 298.15K 
HF Energy-873.229877
Nuclear repulsion energy190.280743
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/cc-pV(D+d)Z
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 2140 2140 145.06      
2 A1 2126 2126 2.94      
3 A1 2106 2106 60.63      
4 A1 928 928 66.86      
5 A1 902 902 0.70      
6 A1 866 866 161.39      
7 A1 548 548 5.08      
8 A1 361 361 0.44      
9 A1 95 95 1.12      
10 A2 2140 2140 0.00      
11 A2 919 919 0.00      
12 A2 691 691 0.00      
13 A2 408 408 0.00      
14 A2 74 74 0.00      
15 B1 2145 2145 215.46      
16 B1 2118 2118 25.98      
17 B1 924 924 63.97      
18 B1 577 577 8.04      
19 B1 305 305 15.59      
20 B1 92 92 0.03      
21 B2 2139 2139 42.54      
22 B2 2122 2122 118.25      
23 B2 921 921 30.19      
24 B2 852 852 300.84      
25 B2 702 702 291.99      
26 B2 440 440 7.70      
27 B2 419 419 9.65      

Unscaled Zero Point Vibrational Energy (zpe) 14029.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14029.7 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/cc-pV(D+d)Z
ABC
0.30842 0.06395 0.05612

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.891
Si2 0.000 1.973 -0.420
Si3 0.000 -1.973 -0.420
H4 1.213 0.000 1.782
H5 -1.213 0.000 1.782
H6 0.000 3.192 0.456
H7 0.000 -3.192 0.456
H8 1.218 2.016 -1.297
H9 -1.218 2.016 -1.297
H10 -1.218 -2.016 -1.297
H11 1.218 -2.016 -1.297

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36892.36891.50481.50483.22193.22193.21523.21523.21523.2152
Si22.36893.94523.19573.19571.50165.23861.50121.50124.26154.2615
Si32.36893.94523.19573.19575.23861.50164.26154.26151.50121.5012
H41.50483.19573.19572.42633.66353.66353.68054.41074.41073.6805
H51.50483.19573.19572.42633.66353.66354.41073.68053.68054.4107
H63.22191.50165.23863.66353.66356.38452.43712.43715.62865.6286
H73.22195.23861.50163.66353.66356.38455.62865.62862.43712.4371
H83.21521.50124.26153.68054.41072.43715.62862.43514.71034.0320
H93.21521.50124.26154.41073.68052.43715.62862.43514.03204.7103
H103.21524.26151.50124.41073.68055.62862.43714.71034.03202.4351
H113.21524.26151.50123.68054.41075.62862.43714.03204.71032.4351

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.691 S1 S2 H8 110.340
S1 S2 H9 110.340 S1 S3 H7 110.691
S1 S3 H10 110.340 S1 S3 H11 110.340
S2 S1 S3 112.754 S2 S1 H4 109.125
S2 S1 H5 109.125 S3 S1 H4 109.125
S3 S1 H5 109.125 H4 S1 H5 107.447
H6 S2 H8 108.503 H6 S2 H9 108.503
H7 S3 H10 108.503 H7 S3 H11 108.503
H8 S2 H9 108.397 H10 S3 H11 108.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.102      
2 Si 0.176      
3 Si 0.176      
4 H -0.056      
5 H -0.056      
6 H -0.055      
7 H -0.055      
8 H -0.058      
9 H -0.058      
10 H -0.058      
11 H -0.058      


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 0.044 0.044
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.947 0.000 0.000
y 0.000 -47.054 0.000
z 0.000 0.000 -46.625
Traceless
 xyz
x 0.892 0.000 0.000
y 0.000 -0.768 0.000
z 0.000 0.000 -0.124
Polar
3z2-r2-0.249
x2-y21.107
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.817 0.000 0.000
y 0.000 16.359 0.000
z 0.000 0.000 12.119


<r2> (average value of r2) Å2
<r2> 213.102
(<r2>)1/2 14.598