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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: TPSSh/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-873.353055
Energy at 298.15K-873.360531
HF Energy-873.353055
Nuclear repulsion energy191.610415
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 TPSSh/TZVP
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 2232 2151 155.32      
2 A1 2223 2143 8.00      
3 A1 2202 2123 67.63      
4 A1 959 924 77.67      
5 A1 933 899 0.36      
6 A1 892 860 185.70      
7 A1 564 544 6.29      
8 A1 379 365 0.63      
9 A1 94 91 1.42      
10 A2 2230 2149 0.00      
11 A2 948 914 0.00      
12 A2 709 684 0.00      
13 A2 412 397 0.00      
14 A2 49 48 0.00      
15 B1 2235 2154 243.32      
16 B1 2211 2130 26.56      
17 B1 953 918 74.42      
18 B1 594 573 10.17      
19 B1 306 295 19.98      
20 B1 74 71 0.09      
21 B2 2230 2149 63.24      
22 B2 2219 2138 112.17      
23 B2 952 918 33.55      
24 B2 878 846 327.14      
25 B2 717 691 294.08      
26 B2 458 441 6.13      
27 B2 429 414 19.01      

Unscaled Zero Point Vibrational Energy (zpe) 14542.1 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 14014.2 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 TPSSh/TZVP
ABC
0.30923 0.06513 0.05700

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.894
Si2 0.000 1.955 -0.421
Si3 0.000 -1.955 -0.421
H4 1.204 0.000 1.776
H5 -1.204 0.000 1.776
H6 0.000 3.172 0.438
H7 0.000 -3.172 0.438
H8 1.208 1.989 -1.291
H9 -1.208 1.989 -1.291
H10 -1.208 -1.989 -1.291
H11 1.208 -1.989 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35572.35571.49211.49213.20463.20463.19243.19243.19243.1924
Si22.35573.90963.17713.17711.48935.19811.48931.48934.21594.2159
Si32.35573.90963.17713.17715.19811.48934.21594.21591.48931.4893
H41.49213.17713.17712.40743.64703.64703.65574.37954.37953.6557
H51.49213.17713.17712.40743.64703.64704.37953.65573.65574.3795
H63.20461.48935.19813.64703.64706.34392.41792.41795.57565.5756
H73.20465.19811.48933.64703.64706.34395.57565.57562.41792.4179
H83.19241.48934.21593.65574.37952.41795.57562.41574.65473.9788
H93.19241.48934.21594.37953.65572.41795.57562.41573.97884.6547
H103.19244.21591.48934.37953.65575.57562.41794.65473.97882.4157
H113.19244.21591.48933.65574.37955.57562.41793.97884.65472.4157

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.894 S1 S2 H8 110.213
S1 S2 H9 110.213 S1 S3 H7 110.894
S1 S3 H10 110.213 S1 S3 H11 110.213
S2 S1 S3 112.159 S2 S1 H4 109.255
S2 S1 H5 109.255 S3 S1 H4 109.255
S3 S1 H5 109.255 H4 S1 H5 107.549
H6 S2 H8 108.533 H6 S2 H9 108.533
H7 S3 H10 108.533 H7 S3 H11 108.533
H8 S2 H9 108.388 H10 S3 H11 108.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.077      
2 Si 0.212      
3 Si 0.212      
4 H -0.053      
5 H -0.053      
6 H -0.062      
7 H -0.062      
8 H -0.068      
9 H -0.068      
10 H -0.068      
11 H -0.068      


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 0.052 0.052
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.768 0.000 0.000
y 0.000 15.688 0.000
z 0.000 0.000 11.941


<r2> (average value of r2) Å2
<r2> 210.129
(<r2>)1/2 14.496