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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-868.638748
Energy at 298.15K 
HF Energy-868.638748
Nuclear repulsion energy190.766628
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 B97D3/3-21G
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 2151 2114 154.18      
2 A1 2129 2093 3.27      
3 A1 2115 2079 83.30      
4 A1 910 894 54.89      
5 A1 876 861 11.29      
6 A1 826 812 163.08      
7 A1 535 526 5.75      
8 A1 359 353 0.20      
9 A1 99 98 1.10      
10 A2 2148 2111 0.00      
11 A2 898 883 0.00      
12 A2 676 664 0.00      
13 A2 403 396 0.00      
14 A2 47i 46i 0.00      
15 B1 2155 2119 273.92      
16 B1 2135 2099 6.43      
17 B1 903 888 62.71      
18 B1 555 545 8.60      
19 B1 280 275 15.05      
20 B1 34 34 0.02      
21 B2 2149 2112 73.41      
22 B2 2122 2086 129.68      
23 B2 906 891 36.65      
24 B2 809 795 270.64      
25 B2 656 645 213.99      
26 B2 432 424 13.98      
27 B2 406 399 9.66      

Unscaled Zero Point Vibrational Energy (zpe) 13809.5 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 13574.7 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 B97D3/3-21G
ABC
0.28247 0.06723 0.05766

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.955
Si2 0.000 1.922 -0.444
Si3 0.000 -1.922 -0.444
H4 1.225 0.000 1.835
H5 -1.225 0.000 1.835
H6 0.000 3.203 0.350
H7 0.000 -3.203 0.350
H8 1.221 1.891 -1.326
H9 -1.221 1.891 -1.326
H10 -1.221 -1.891 -1.326
H11 1.221 -1.891 -1.326

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37672.37671.50861.50863.25943.25943.20483.20483.20483.2048
Si22.37673.84343.22303.22301.50715.18561.50721.50724.09964.0996
Si32.37673.84343.22303.22305.18561.50714.09964.09961.50721.5072
H41.50863.22303.22302.44993.73703.73703.68394.42224.42223.6839
H51.50863.22303.22302.44993.73703.73704.42223.68393.68394.4222
H63.25941.50715.18563.73703.73706.40562.45412.45415.49985.4998
H73.25945.18561.50713.73703.73706.40565.49985.49982.45412.4541
H83.20481.50724.09963.68394.42222.45415.49982.44294.50223.7818
H93.20481.50724.09964.42223.68392.45415.49982.44293.78184.5022
H103.20484.09961.50724.42223.68395.49982.45414.50223.78182.4429
H113.20484.09961.50723.68394.42225.49982.45413.78184.50222.4429

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 112.175 S1 S2 H8 109.150
S1 S2 H9 109.150 S1 S3 H7 112.175
S1 S3 H10 109.150 S1 S3 H11 109.150
S2 S1 S3 107.908 S2 S1 H4 110.088
S2 S1 H5 110.088 S3 S1 H4 110.088
S3 S1 H5 110.088 H4 S1 H5 108.580
H6 S2 H8 109.009 H6 S2 H9 109.009
H7 S3 H10 109.009 H7 S3 H11 109.009
H8 S2 H9 108.268 H10 S3 H11 108.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.037      
2 Si 0.269      
3 Si 0.269      
4 H -0.060      
5 H -0.060      
6 H -0.077      
7 H -0.077      
8 H -0.075      
9 H -0.075      
10 H -0.075      
11 H -0.075      


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 0.086 0.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.428 0.000 0.000
y 0.000 -47.768 0.000
z 0.000 0.000 -47.814
Traceless
 xyz
x 0.363 0.000 0.000
y 0.000 -0.148 0.000
z 0.000 0.000 -0.216
Polar
3z2-r2-0.431
x2-y20.340
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.373 0.000 0.000
y 0.000 14.745 0.000
z 0.000 0.000 11.035


<r2> (average value of r2) Å2
<r2> 209.256
(<r2>)1/2 14.466