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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: LSDA/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pCVTZ
 hartrees
Energy at 0K-870.768419
Energy at 298.15K-870.775744
HF Energy-870.768419
Nuclear repulsion energy194.417414
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 LSDA/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2168 2168 79.38      
2 A1 2150 2150 10.26      
3 A1 2136 2136 38.89      
4 A1 896 896 48.79      
5 A1 866 866 1.76      
6 A1 822 822 134.29      
7 A1 533 533 2.84      
8 A1 390 390 0.48      
9 A1 84 84 0.97      
10 A2 2167 2167 0.00      
11 A2 888 888 0.00      
12 A2 673 673 0.00      
13 A2 384 384 0.00      
14 A2 83 83 0.00      
15 B1 2171 2171 139.62      
16 B1 2150 2150 9.83      
17 B1 894 894 45.84      
18 B1 557 557 7.07      
19 B1 287 287 11.95      
20 B1 100 100 0.07      
21 B2 2168 2168 44.77      
22 B2 2147 2147 65.24      
23 B2 889 889 29.13      
24 B2 807 807 228.24      
25 B2 660 660 221.25      
26 B2 459 459 2.86      
27 B2 398 398 14.50      

Unscaled Zero Point Vibrational Energy (zpe) 13963.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13963.1 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 LSDA/cc-pCVTZ
ABC
0.30324 0.06912 0.05984

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.908
Si2 0.000 1.894 -0.424
Si3 0.000 -1.894 -0.424
H4 1.211 0.000 1.789
H5 -1.211 0.000 1.789
H6 0.000 3.144 0.393
H7 0.000 -3.144 0.393
H8 1.212 1.894 -1.299
H9 -1.212 1.894 -1.299
H10 -1.212 -1.894 -1.299
H11 1.212 -1.894 -1.299

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.31562.31561.49671.49673.18613.18613.15113.15113.15113.1511
Si22.31563.78703.15413.15411.49405.10351.49421.49424.07204.0720
Si32.31563.78703.15413.15415.10351.49404.07204.07201.49421.4942
H41.49673.15413.15412.42113.64683.64683.62254.35764.35763.6225
H51.49673.15413.15412.42113.64683.64684.35763.62253.62254.3576
H63.18611.49405.10353.64683.64686.28832.42742.42745.45135.4513
H73.18615.10351.49403.64683.64686.28835.45135.45132.42742.4274
H83.15111.49424.07203.62254.35762.42745.45132.42304.49733.7888
H93.15111.49424.07204.35763.62252.42745.45132.42303.78884.4973
H103.15114.07201.49424.35763.62255.45132.42744.49733.78882.4230
H113.15114.07201.49423.62254.35765.45132.42743.78884.49732.4230

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.693 S1 S2 H8 109.718
S1 S2 H9 109.718 S1 S3 H7 111.693
S1 S3 H10 109.718 S1 S3 H11 109.718
S2 S1 S3 109.717 S2 S1 H4 109.786
S2 S1 H5 109.786 S3 S1 H4 109.786
S3 S1 H5 109.786 H4 S1 H5 107.955
H6 S2 H8 108.645 H6 S2 H9 108.645
H7 S3 H10 108.645 H7 S3 H11 108.645
H8 S2 H9 108.349 H10 S3 H11 108.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.086      
2 Si -0.099      
3 Si -0.099      
4 H 0.035      
5 H 0.035      
6 H 0.037      
7 H 0.037      
8 H 0.035      
9 H 0.035      
10 H 0.035      
11 H 0.035      


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 0.096 0.096
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.746 0.000 0.000
y 0.000 -46.559 0.000
z 0.000 0.000 -46.331
Traceless
 xyz
x 0.699 0.000 0.000
y 0.000 -0.521 0.000
z 0.000 0.000 -0.178
Polar
3z2-r2-0.357
x2-y20.813
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.786 0.000 0.000
y 0.000 17.385 0.000
z 0.000 0.000 13.278


<r2> (average value of r2) Å2
<r2> 202.237
(<r2>)1/2 14.221