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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: M06-2X/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/daug-cc-pVDZ
 hartrees
Energy at 0K-873.171125
Energy at 298.15K-873.179147
HF Energy-873.171125
Nuclear repulsion energy192.795381
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 M06-2X/daug-cc-pVDZ
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 2210 2210 116.11      
2 A1 2197 2197 7.67      
3 A1 2187 2187 71.95      
4 A1 962 962 49.67      
5 A1 947 947 11.42      
6 A1 895 895 196.00      
7 A1 580 580 7.96      
8 A1 390 390 0.66      
9 A1 102 102 1.56      
10 A2 2206 2206 0.00      
11 A2 962 962 0.00      
12 A2 731 731 0.00      
13 A2 445 445 0.00      
14 A2 148 148 0.00      
15 B1 2213 2213 234.82      
16 B1 2198 2198 1.10      
17 B1 967 967 68.57      
18 B1 614 614 9.16      
19 B1 362 362 17.17      
20 B1 165 165 0.00      
21 B2 2209 2209 77.42      
22 B2 2193 2193 85.99      
23 B2 951 951 45.24      
24 B2 887 887 260.10      
25 B2 733 733 331.99      
26 B2 471 471 12.80      
27 B2 448 448 2.07      

Unscaled Zero Point Vibrational Energy (zpe) 14686.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14686.2 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 M06-2X/daug-cc-pVDZ
ABC
0.29663 0.06776 0.05855

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.924
Si2 0.000 1.915 -0.432
Si3 0.000 -1.915 -0.432
H4 1.209 0.000 1.799
H5 -1.209 0.000 1.799
H6 0.000 3.162 0.384
H7 0.000 -3.162 0.384
H8 1.210 1.907 -1.303
H9 -1.210 1.907 -1.303
H10 -1.210 -1.907 -1.303
H11 1.210 -1.907 -1.303

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34622.34621.49241.49243.20753.20753.17143.17143.17143.1714
Si22.34623.82933.17883.17881.48995.14141.49081.49084.10194.1019
Si32.34623.82933.17883.17885.14141.48994.10194.10191.49081.4908
H41.49243.17883.17882.41803.66893.66893.64094.37134.37133.6409
H51.49243.17883.17882.41803.66893.66894.37133.64093.64094.3713
H63.20751.48995.14143.66893.66896.32322.42542.42545.47685.4768
H73.20755.14141.48993.66893.66896.32325.47685.47682.42542.4254
H83.17141.49084.10193.64094.37132.42545.47682.42024.51653.8133
H93.17141.49084.10194.37133.64092.42545.47682.42023.81334.5165
H103.17144.10191.49084.37133.64095.47682.42544.51653.81332.4202
H113.17144.10191.49083.64094.37135.47682.42543.81334.51652.4202

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.509 S1 S2 H8 109.462
S1 S2 H9 109.462 S1 S3 H7 111.509
S1 S3 H10 109.462 S1 S3 H11 109.462
S2 S1 S3 109.387 S2 S1 H4 109.806
S2 S1 H5 109.806 S3 S1 H4 109.806
S3 S1 H5 109.806 H4 S1 H5 108.213
H6 S2 H8 108.915 H6 S2 H9 108.915
H7 S3 H10 108.915 H7 S3 H11 108.915
H8 S2 H9 108.524 H10 S3 H11 108.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -1.844      
2 Si -1.799      
3 Si -1.799      
4 H 1.115      
5 H 1.115      
6 H 0.578      
7 H 0.578      
8 H 0.514      
9 H 0.514      
10 H 0.514      
11 H 0.514      


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 0.102 0.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.194 0.000 0.000
y 0.000 -46.911 0.000
z 0.000 0.000 -46.821
Traceless
 xyz
x 0.672 0.000 0.000
y 0.000 -0.404 0.000
z 0.000 0.000 -0.269
Polar
3z2-r2-0.537
x2-y20.717
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.030 0.000 0.000
y 0.000 17.440 0.000
z 0.000 0.000 13.514


<r2> (average value of r2) Å2
<r2> 205.826
(<r2>)1/2 14.347