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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-873.224906
Energy at 298.15K 
HF Energy-873.224906
Nuclear repulsion energy191.641509
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 B97D3/6-31+G**
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 2180 2143 195.62      
2 A1 2168 2131 11.54      
3 A1 2144 2107 92.16      
4 A1 933 917 70.24      
5 A1 908 893 0.58      
6 A1 871 856 185.46      
7 A1 552 542 6.06      
8 A1 377 371 0.66      
9 A1 93 91 1.56      
10 A2 2178 2140 0.00      
11 A2 923 907 0.00      
12 A2 690 678 0.00      
13 A2 407 400 0.00      
14 A2 39i 38i 0.00      
15 B1 2184 2147 319.10      
16 B1 2157 2120 35.36      
17 B1 928 912 69.51      
18 B1 581 571 9.61      
19 B1 305 299 21.34      
20 B1 52 51 0.03      
21 B2 2179 2141 89.13      
22 B2 2162 2125 141.50      
23 B2 926 910 33.40      
24 B2 857 842 310.86      
25 B2 701 689 294.74      
26 B2 454 446 6.19      
27 B2 422 415 17.37      

Unscaled Zero Point Vibrational Energy (zpe) 14145.7 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 13902.4 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 B97D3/6-31+G**
ABC
0.30274 0.06588 0.05737

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.908
Si2 0.000 1.943 -0.426
Si3 0.000 -1.943 -0.426
H4 1.208 0.000 1.791
H5 -1.208 0.000 1.791
H6 0.000 3.179 0.413
H7 0.000 -3.179 0.413
H8 1.211 1.960 -1.300
H9 -1.211 1.960 -1.300
H10 -1.211 -1.960 -1.300
H11 1.211 -1.960 -1.300

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35652.35651.49681.49683.21773.21773.19123.19123.19123.1912
Si22.35653.88553.18593.18591.49405.19031.49411.49414.17874.1787
Si32.35653.88553.18593.18595.19031.49404.17874.17871.49411.4941
H41.49683.18593.18592.41663.67013.67013.66044.38794.38793.6604
H51.49683.18593.18592.41663.67013.67014.38793.66043.66044.3879
H63.21771.49405.19033.67013.67016.35882.42662.42665.55085.5508
H73.21775.19031.49403.67013.67016.35885.55085.55082.42662.4266
H83.19121.49414.17873.66044.38792.42665.55082.42284.60793.9195
H93.19121.49414.17874.38793.66042.42665.55082.42283.91954.6079
H103.19124.17871.49414.38793.66045.55082.42664.60793.91952.4228
H113.19124.17871.49413.66044.38795.55082.42663.91954.60792.4228

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.399 S1 S2 H8 109.914
S1 S2 H9 109.914 S1 S3 H7 111.399
S1 S3 H10 109.914 S1 S3 H11 109.914
S2 S1 S3 111.062 S2 S1 H4 109.514
S2 S1 H5 109.514 S3 S1 H4 109.514
S3 S1 H5 109.514 H4 S1 H5 107.656
H6 S2 H8 108.600 H6 S2 H9 108.600
H7 S3 H10 108.600 H7 S3 H11 108.600
H8 S2 H9 108.343 H10 S3 H11 108.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.096      
2 Si 0.248      
3 Si 0.248      
4 H -0.066      
5 H -0.066      
6 H -0.074      
7 H -0.074      
8 H -0.078      
9 H -0.078      
10 H -0.078      
11 H -0.078      


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 0.083 0.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.114 0.000 0.000
y 0.000 -47.337 0.000
z 0.000 0.000 -46.862
Traceless
 xyz
x 0.985 0.000 0.000
y 0.000 -0.849 0.000
z 0.000 0.000 -0.136
Polar
3z2-r2-0.273
x2-y21.223
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.772 0.000 0.000
y 0.000 15.993 0.000
z 0.000 0.000 12.196


<r2> (average value of r2) Å2
<r2> 209.397
(<r2>)1/2 14.471