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: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-873.223750
Energy at 298.15K 
HF Energy-873.223750
Nuclear repulsion energy192.768536
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 wB97X-D/6-31+G**
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 2197 2092 145.10      
2 A1 2193 2088 59.80      
3 A1 2165 2062 86.66      
4 A1 964 918 78.49      
5 A1 940 895 1.71      
6 A1 901 858 197.65      
7 A1 575 548 8.10      
8 A1 399 380 0.90      
9 A1 101 96 1.85      
10 A2 2193 2088 0.00      
11 A2 954 908 0.00      
12 A2 721 687 0.00      
13 A2 431 411 0.00      
14 A2 27i 26i 0.00      
15 B1 2198 2093 300.39      
16 B1 2170 2067 42.65      
17 B1 958 912 79.08      
18 B1 605 576 11.71      
19 B1 319 304 26.44      
20 B1 61 58 0.02      
21 B2 2195 2090 126.67      
22 B2 2187 2083 91.78      
23 B2 956 911 33.92      
24 B2 889 847 320.20      
25 B2 733 698 305.45      
26 B2 481 458 5.25      
27 B2 444 423 22.66      

Unscaled Zero Point Vibrational Energy (zpe) 14451.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 13761.8 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 wB97X-D/6-31+G**
ABC
0.30922 0.06638 0.05794

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.896
Si2 0.000 1.936 -0.421
Si3 0.000 -1.936 -0.421
H4 1.202 0.000 1.774
H5 -1.202 0.000 1.774
H6 0.000 3.156 0.426
H7 0.000 -3.156 0.426
H8 1.205 1.960 -1.290
H9 -1.205 1.960 -1.290
H10 -1.205 -1.960 -1.290
H11 1.205 -1.960 -1.290

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34072.34071.48851.48853.19053.19053.17333.17333.17333.1733
Si22.34073.87113.16343.16341.48535.16131.48591.48594.16944.1694
Si32.34073.87113.16343.16345.16131.48534.16944.16941.48591.4859
H41.48853.16343.16342.40313.63593.63593.63734.36134.36133.6373
H51.48853.16343.16342.40313.63593.63594.36133.63733.63734.3613
H63.19051.48535.16133.63593.63596.31162.41382.41385.52905.5290
H73.19055.16131.48533.63593.63596.31165.52905.52902.41382.4138
H83.17331.48594.16943.63734.36132.41385.52902.40984.60173.9203
H93.17331.48594.16944.36133.63732.41385.52902.40983.92034.6017
H103.17334.16941.48594.36133.63735.52902.41384.60173.92032.4098
H113.17334.16941.48593.63734.36135.52902.41383.92034.60172.4098

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.019 S1 S2 H8 110.036
S1 S2 H9 110.036 S1 S3 H7 111.019
S1 S3 H10 110.036 S1 S3 H11 110.036
S2 S1 S3 111.564 S2 S1 H4 109.384
S2 S1 H5 109.384 S3 S1 H4 109.384
S3 S1 H5 109.384 H4 S1 H5 107.655
H6 S2 H8 108.659 H6 S2 H9 108.659
H7 S3 H10 108.659 H7 S3 H11 108.659
H8 S2 H9 108.369 H10 S3 H11 108.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.102      
2 Si 0.287      
3 Si 0.287      
4 H -0.074      
5 H -0.074      
6 H -0.085      
7 H -0.085      
8 H -0.089      
9 H -0.089      
10 H -0.089      
11 H -0.089      


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 0.062 0.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.884 0.000 0.000
y 0.000 -47.004 0.000
z 0.000 0.000 -46.604
Traceless
 xyz
x 0.920 0.000 0.000
y 0.000 -0.760 0.000
z 0.000 0.000 -0.160
Polar
3z2-r2-0.319
x2-y21.120
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.387 0.000 0.000
y 0.000 14.804 0.000
z 0.000 0.000 11.559


<r2> (average value of r2) Å2
<r2> 207.419
(<r2>)1/2 14.402