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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-873.364452
Energy at 298.15K-873.371852
HF Energy-873.364452
Nuclear repulsion energy193.058671
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 B1B95/cc-pVTZ
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 2227 2131 143.68      
2 A1 2217 2122 6.06      
3 A1 2197 2102 59.64      
4 A1 944 904 70.99      
5 A1 918 879 0.00      
6 A1 876 838 170.95      
7 A1 555 531 4.82      
8 A1 388 371 0.56      
9 A1 92 88 1.25      
10 A2 2225 2130 0.00      
11 A2 933 893 0.00      
12 A2 696 666 0.00      
13 A2 403 386 0.00      
14 A2 44 42 0.00      
15 B1 2231 2135 221.25      
16 B1 2206 2111 21.05      
17 B1 938 898 67.67      
18 B1 582 557 8.87      
19 B1 302 289 16.62      
20 B1 67 64 0.11      
21 B2 2225 2130 55.59      
22 B2 2212 2117 109.36      
23 B2 938 898 30.87      
24 B2 861 824 310.98      
25 B2 699 669 274.95      
26 B2 466 446 4.39      
27 B2 422 404 20.77      

Unscaled Zero Point Vibrational Energy (zpe) 14430.7 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 13811.7 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 B1B95/cc-pVTZ
ABC
0.31189 0.06643 0.05807

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.890
Si2 0.000 1.935 -0.419
Si3 0.000 -1.935 -0.419
H4 1.201 0.000 1.767
H5 -1.201 0.000 1.767
H6 0.000 3.149 0.434
H7 0.000 -3.149 0.434
H8 1.204 1.965 -1.286
H9 -1.204 1.965 -1.286
H10 -1.204 -1.965 -1.286
H11 1.204 -1.965 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33572.33571.48711.48713.18233.18233.16933.16933.16933.1693
Si22.33573.86943.15643.15641.48425.15521.48411.48414.17254.1725
Si32.33573.86943.15643.15645.15521.48424.17254.17251.48411.4841
H41.48713.15643.15642.40203.62473.62473.63044.35484.35483.6304
H51.48713.15643.15642.40203.62473.62474.35483.63043.63044.3548
H63.18231.48425.15523.62473.62476.29902.41042.41045.52865.5286
H73.18235.15521.48423.62473.62476.29905.52865.52862.41042.4104
H83.16931.48414.17253.63044.35482.41045.52862.40844.60943.9301
H93.16931.48414.17254.35483.63042.41045.52862.40843.93014.6094
H103.16934.17251.48414.35483.63045.52862.41044.60943.93012.4084
H113.16934.17251.48413.63044.35485.52862.41043.93014.60942.4084

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.861 S1 S2 H8 110.135
S1 S2 H9 110.135 S1 S3 H7 110.861
S1 S3 H10 110.135 S1 S3 H11 110.135
S2 S1 S3 111.851 S2 S1 H4 109.295
S2 S1 H5 109.295 S3 S1 H4 109.295
S3 S1 H5 109.295 H4 S1 H5 107.720
H6 S2 H8 108.592 H6 S2 H9 108.592
H7 S3 H10 108.592 H7 S3 H11 108.592
H8 S2 H9 108.465 H10 S3 H11 108.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.005      
2 Si 0.017      
3 Si 0.017      
4 H -0.005      
5 H -0.005      
6 H -0.003      
7 H -0.003      
8 H -0.003      
9 H -0.003      
10 H -0.003      
11 H -0.003      


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 0.056 0.056
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.773 0.000 0.000
y 0.000 -46.752 0.000
z 0.000 0.000 -46.396
Traceless
 xyz
x 0.801 0.000 0.000
y 0.000 -0.667 0.000
z 0.000 0.000 -0.134
Polar
3z2-r2-0.267
x2-y20.979
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.236 0.000 0.000
y 0.000 16.486 0.000
z 0.000 0.000 12.559


<r2> (average value of r2) Å2
<r2> 206.926
(<r2>)1/2 14.385