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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: M06-2X/STO-3G

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/STO-3G
 hartrees
Energy at 0K-863.254098
Energy at 298.15K-863.262752
HF Energy-863.254098
Nuclear repulsion energy200.607831
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/STO-3G
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 2807 2807 17.58      
2 A1 2750 2750 13.41      
3 A1 2748 2748 2.81      
4 A1 1162 1162 82.69      
5 A1 1144 1144 0.05      
6 A1 1091 1091 243.51      
7 A1 706 706 17.78      
8 A1 510 510 3.41      
9 A1 142 142 2.19      
10 A2 2794 2794 0.00      
11 A2 1170 1170 0.00      
12 A2 895 895 0.00      
13 A2 592 592 0.00      
14 A2 200 200 0.00      
15 B1 2795 2795 37.22      
16 B1 2781 2781 6.33      
17 B1 1172 1172 98.95      
18 B1 729 729 18.98      
19 B1 436 436 32.37      
20 B1 206 206 0.37      
21 B2 2806 2806 11.52      
22 B2 2748 2748 9.35      
23 B2 1154 1154 54.94      
24 B2 1082 1082 284.33      
25 B2 909 909 408.25      
26 B2 621 621 6.78      
27 B2 604 604 18.05      

Unscaled Zero Point Vibrational Energy (zpe) 18375.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18375.9 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/STO-3G
ABC
0.34303 0.07134 0.06259

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.843
Si2 0.000 1.866 -0.396
Si3 0.000 -1.866 -0.396
H4 1.150 0.000 1.703
H5 -1.150 0.000 1.703
H6 0.000 3.043 0.423
H7 0.000 -3.043 0.423
H8 1.158 1.917 -1.242
H9 -1.158 1.917 -1.242
H10 -1.158 -1.917 -1.242
H11 1.158 -1.917 -1.242

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.23972.23971.43541.43543.07233.07233.05963.05963.05963.0596
Si22.23973.73133.03423.03421.43444.97691.43471.43474.04504.0450
Si32.23973.73133.03423.03424.97691.43444.04504.04501.43471.4347
H41.43543.03423.03422.29953.49603.49603.51334.20334.20333.5133
H51.43543.03423.03422.29953.49603.49604.20333.51333.51334.2033
H63.07231.43444.97693.49603.49606.08692.31962.31965.35865.3586
H73.07234.97691.43443.49603.49606.08695.35865.35862.31962.3196
H83.05961.43474.04503.51334.20332.31965.35862.31544.47853.8335
H93.05961.43474.04504.20333.51332.31965.35862.31543.83354.4785
H103.05964.04501.43474.20333.51335.35862.31964.47853.83352.3154
H113.05964.04501.43473.51334.20335.35862.31963.83354.47852.3154

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.603 S1 S2 H8 110.845
S1 S2 H9 110.845 S1 S3 H7 111.603
S1 S3 H10 110.845 S1 S3 H11 110.845
S2 S1 S3 112.819 S2 S1 H4 109.344
S2 S1 H5 109.344 S3 S1 H4 109.344
S3 S1 H5 109.344 H4 S1 H5 106.446
H6 S2 H8 107.896 H6 S2 H9 107.896
H7 S3 H10 107.896 H7 S3 H11 107.896
H8 S2 H9 107.597 H10 S3 H11 107.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.267      
2 Si 0.390      
3 Si 0.390      
4 H -0.130      
5 H -0.130      
6 H -0.130      
7 H -0.130      
8 H -0.132      
9 H -0.132      
10 H -0.132      
11 H -0.132      


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 0.119 0.119
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.669 0.000 0.000
y 0.000 -42.236 0.000
z 0.000 0.000 -41.371
Traceless
 xyz
x 1.134 0.000 0.000
y 0.000 -1.215 0.000
z 0.000 0.000 0.081
Polar
3z2-r20.162
x2-y21.566
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.337 0.000 0.000
y 0.000 6.562 0.000
z 0.000 0.000 4.834


<r2> (average value of r2) Å2
<r2> 191.224
(<r2>)1/2 13.828