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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-873.211109
Energy at 298.15K-873.218675
HF Energy-873.211109
Nuclear repulsion energy192.001651
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 B3PW91/6-311G**
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 2222 2140 147.18      
2 A1 2211 2130 6.68      
3 A1 2192 2111 62.86      
4 A1 947 912 70.79      
5 A1 922 888 0.88      
6 A1 884 851 185.25      
7 A1 566 545 7.00      
8 A1 382 368 0.69      
9 A1 97 93 1.48      
10 A2 2220 2138 0.00      
11 A2 939 904 0.00      
12 A2 708 682 0.00      
13 A2 422 407 0.00      
14 A2 70 67 0.00      
15 B1 2225 2143 231.46      
16 B1 2201 2120 22.27      
17 B1 944 909 72.69      
18 B1 594 572 11.07      
19 B1 316 304 21.03      
20 B1 90 87 0.06      
21 B2 2220 2138 58.31      
22 B2 2207 2125 108.38      
23 B2 941 906 34.10      
24 B2 872 840 310.54      
25 B2 716 690 295.11      
26 B2 461 444 8.04      
27 B2 437 421 16.43      

Unscaled Zero Point Vibrational Energy (zpe) 14501.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 13966.7 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 B3PW91/6-311G**
ABC
0.30966 0.06555 0.05734

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.893
Si2 0.000 1.948 -0.420
Si3 0.000 -1.948 -0.420
H4 1.205 0.000 1.774
H5 -1.205 0.000 1.774
H6 0.000 3.166 0.439
H7 0.000 -3.166 0.439
H8 1.209 1.981 -1.291
H9 -1.209 1.981 -1.291
H10 -1.209 -1.981 -1.291
H11 1.209 -1.981 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34932.34931.49271.49273.19793.19793.18663.18663.18663.1866
Si22.34933.89623.17203.17201.48995.18531.48991.48994.20224.2022
Si32.34933.89623.17203.17205.18531.48994.20224.20221.48991.4899
H41.49273.17203.17202.40953.64083.64083.64974.37544.37543.6497
H51.49273.17203.17202.40953.64083.64084.37543.64973.64974.3754
H63.19791.48995.18533.64083.64086.33112.41962.41965.56255.5625
H73.19795.18531.48993.64083.64086.33115.56255.56252.41962.4196
H83.18661.48994.20223.64974.37542.41965.56252.41714.64163.9625
H93.18661.48994.20224.37543.64972.41965.56252.41713.96254.6416
H103.18664.20221.48994.37543.64975.56252.41964.64163.96252.4171
H113.18664.20221.48993.64974.37545.56252.41963.96254.64162.4171

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.818 S1 S2 H8 110.187
S1 S2 H9 110.187 S1 S3 H7 110.818
S1 S3 H10 110.187 S1 S3 H11 110.187
S2 S1 S3 112.040 S2 S1 H4 109.269
S2 S1 H5 109.269 S3 S1 H4 109.269
S3 S1 H5 109.269 H4 S1 H5 107.622
H6 S2 H8 108.583 H6 S2 H9 108.583
H7 S3 H10 108.583 H7 S3 H11 108.583
H8 S2 H9 108.419 H10 S3 H11 108.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.098      
2 Si 0.293      
3 Si 0.293      
4 H -0.070      
5 H -0.070      
6 H -0.087      
7 H -0.087      
8 H -0.093      
9 H -0.093      
10 H -0.093      
11 H -0.093      


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 0.043 0.043
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.811 0.000 0.000
y 0.000 -46.799 0.000
z 0.000 0.000 -46.459
Traceless
 xyz
x 0.818 0.000 0.000
y 0.000 -0.664 0.000
z 0.000 0.000 -0.154
Polar
3z2-r2-0.308
x2-y20.988
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.826 0.000 0.000
y 0.000 15.611 0.000
z 0.000 0.000 11.975


<r2> (average value of r2) Å2
<r2> 209.151
(<r2>)1/2 14.462