return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si3H8 (trisilane)

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-873.378766
Energy at 298.15K-873.386240
HF Energy-873.378766
Nuclear repulsion energy192.014418
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/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 2234 2163 143.76      
2 A1 2225 2155 7.76      
3 A1 2203 2133 61.25      
4 A1 957 927 72.56      
5 A1 933 903 0.42      
6 A1 893 864 173.27      
7 A1 563 545 5.19      
8 A1 381 368 0.49      
9 A1 94 91 1.21      
10 A2 2232 2161 0.00      
11 A2 947 917 0.00      
12 A2 707 685 0.00      
13 A2 412 399 0.00      
14 A2 48 46 0.00      
15 B1 2237 2166 221.82      
16 B1 2211 2141 25.02      
17 B1 951 921 69.63      
18 B1 593 574 8.75      
19 B1 307 297 16.64      
20 B1 71 68 0.07      
21 B2 2232 2161 58.99      
22 B2 2221 2151 106.75      
23 B2 951 921 30.64      
24 B2 879 851 322.51      
25 B2 715 693 278.69      
26 B2 459 445 5.64      
27 B2 428 415 17.09      

Unscaled Zero Point Vibrational Energy (zpe) 14541.1 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 14080.1 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 TPSSh/cc-pVTZ
ABC
0.31071 0.06538 0.05722

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.892
Si2 0.000 1.951 -0.420
Si3 0.000 -1.951 -0.420
H4 1.201 0.000 1.772
H5 -1.201 0.000 1.772
H6 0.000 3.166 0.436
H7 0.000 -3.166 0.436
H8 1.205 1.987 -1.288
H9 -1.205 1.987 -1.288
H10 -1.205 -1.987 -1.288
H11 1.205 -1.987 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35082.35081.48871.48873.19823.19823.18593.18593.18593.1859
Si22.35083.90213.17033.17031.48585.18771.48571.48574.20844.2084
Si32.35083.90213.17033.17035.18771.48584.20844.20841.48571.4857
H41.48873.17033.17032.40143.63963.63963.64824.36994.36993.6482
H51.48873.17033.17032.40143.63963.63964.36993.64823.64824.3699
H63.19821.48585.18773.63963.63966.33122.41142.41145.56505.5650
H73.19825.18771.48583.63963.63966.33125.56505.56502.41142.4114
H83.18591.48574.20843.64824.36992.41145.56502.40994.64683.9731
H93.18591.48574.20844.36993.64822.41145.56502.40993.97314.6468
H103.18594.20841.48574.36993.64825.56502.41144.64683.97312.4099
H113.18594.20841.48573.64824.36995.56502.41143.97314.64682.4099

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.925 S1 S2 H8 110.237
S1 S2 H9 110.237 S1 S3 H7 110.925
S1 S3 H10 110.237 S1 S3 H11 110.237
S2 S1 S3 112.185 S2 S1 H4 109.256
S2 S1 H5 109.256 S3 S1 H4 109.256
S3 S1 H5 109.256 H4 S1 H5 107.520
H6 S2 H8 108.490 H6 S2 H9 108.490
H7 S3 H10 108.490 H7 S3 H11 108.490
H8 S2 H9 108.392 H10 S3 H11 108.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.090      
2 Si 0.150      
3 Si 0.150      
4 H -0.053      
5 H -0.053      
6 H -0.047      
7 H -0.047      
8 H -0.047      
9 H -0.047      
10 H -0.047      
11 H -0.047      


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 0.055 0.055
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 11.163 0.000 0.000
y 0.000 16.444 0.000
z 0.000 0.000 12.484


<r2> (average value of r2) Å2
<r2> 209.394
(<r2>)1/2 14.470