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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-873.152860
Energy at 298.15K-873.160342
HF Energy-873.152860
Nuclear repulsion energy192.231464
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 B3PW91/6-31G(2df,p)
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 2219 2133 147.36      
2 A1 2209 2124 3.53      
3 A1 2189 2105 61.51      
4 A1 944 908 63.46      
5 A1 920 885 0.61      
6 A1 881 847 164.89      
7 A1 560 539 4.45      
8 A1 384 369 0.44      
9 A1 95 91 1.12      
10 A2 2218 2132 0.00      
11 A2 935 899 0.00      
12 A2 703 676 0.00      
13 A2 414 398 0.00      
14 A2 62 59 0.00      
15 B1 2222 2137 220.72      
16 B1 2198 2113 23.49      
17 B1 940 904 63.55      
18 B1 589 566 8.18      
19 B1 310 298 14.10      
20 B1 83 80 0.04      
21 B2 2217 2131 48.84      
22 B2 2205 2120 117.90      
23 B2 937 901 29.76      
24 B2 868 834 294.31      
25 B2 710 682 270.75      
26 B2 461 443 4.62      
27 B2 429 413 14.52      

Unscaled Zero Point Vibrational Energy (zpe) 14450.6 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13892.8 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 B3PW91/6-31G(2df,p)
ABC
0.30860 0.06587 0.05754

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.896
Si2 0.000 1.943 -0.421
Si3 0.000 -1.943 -0.421
H4 1.203 0.000 1.777
H5 -1.203 0.000 1.777
H6 0.000 3.164 0.430
H7 0.000 -3.164 0.430
H8 1.207 1.976 -1.292
H9 -1.207 1.976 -1.292
H10 -1.207 -1.976 -1.292
H11 1.207 -1.976 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34732.34731.49091.49093.19783.19783.18493.18493.18493.1849
Si22.34733.88583.17083.17081.48835.17701.48811.48814.19134.1913
Si32.34733.88583.17083.17085.17701.48834.19134.19131.48811.4881
H41.49093.17083.17082.40503.64283.64283.64984.37324.37323.6498
H51.49093.17083.17082.40503.64283.64284.37323.64983.64984.3732
H63.19781.48835.17703.64283.64286.32742.41492.41495.55265.5526
H73.19785.17701.48833.64283.64286.32745.55265.55262.41492.4149
H83.18491.48814.19133.64984.37322.41495.55262.41314.62963.9510
H93.18491.48814.19134.37323.64982.41495.55262.41313.95104.6296
H103.18494.19131.48814.37323.64985.55262.41494.62963.95102.4131
H113.18494.19131.48813.64984.37325.55262.41493.95104.62962.4131

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.976 S1 S2 H8 110.265
S1 S2 H9 110.265 S1 S3 H7 110.976
S1 S3 H10 110.265 S1 S3 H11 110.265
S2 S1 S3 111.731 S2 S1 H4 109.373
S2 S1 H5 109.373 S3 S1 H4 109.373
S3 S1 H5 109.373 H4 S1 H5 107.521
H6 S2 H8 108.457 H6 S2 H9 108.457
H7 S3 H10 108.457 H7 S3 H11 108.457
H8 S2 H9 108.348 H10 S3 H11 108.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.092      
2 Si -0.078      
3 Si -0.078      
4 H 0.034      
5 H 0.034      
6 H 0.030      
7 H 0.030      
8 H 0.030      
9 H 0.030      
10 H 0.030      
11 H 0.030      


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 0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.996 0.000 0.000
y 0.000 -46.239 0.000
z 0.000 0.000 -45.680
Traceless
 xyz
x 0.963 0.000 0.000
y 0.000 -0.901 0.000
z 0.000 0.000 -0.062
Polar
3z2-r2-0.125
x2-y21.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.939 0.000 0.000
y 0.000 15.388 0.000
z 0.000 0.000 11.404


<r2> (average value of r2) Å2
<r2> 208.108
(<r2>)1/2 14.426