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: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-873.341071
Energy at 298.15K-873.348444
HF Energy-873.341071
Nuclear repulsion energy193.014103
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 B1B95/6-311G*
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 2231 2139 157.96      
2 A1 2224 2132 6.31      
3 A1 2202 2111 65.79      
4 A1 948 908 76.25      
5 A1 922 884 1.22      
6 A1 882 846 195.44      
7 A1 561 538 7.08      
8 A1 388 372 0.85      
9 A1 92 88 1.61      
10 A2 2229 2137 0.00      
11 A2 936 898 0.00      
12 A2 704 675 0.00      
13 A2 411 394 0.00      
14 A2 29 28 0.00      
15 B1 2234 2142 244.28      
16 B1 2210 2118 25.30      
17 B1 941 902 77.42      
18 B1 589 565 12.06      
19 B1 305 292 22.17      
20 B1 62 60 0.14      
21 B2 2229 2137 62.55      
22 B2 2219 2127 113.40      
23 B2 941 902 33.25      
24 B2 870 834 333.34      
25 B2 708 679 303.01      
26 B2 467 448 5.25      
27 B2 429 411 24.16      

Unscaled Zero Point Vibrational Energy (zpe) 14482.4 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13882.8 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 B1B95/6-311G*
ABC
0.31277 0.06632 0.05801

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.888
Si2 0.000 1.936 -0.418
Si3 0.000 -1.936 -0.418
H4 1.200 0.000 1.767
H5 -1.200 0.000 1.767
H6 0.000 3.152 0.435
H7 0.000 -3.152 0.435
H8 1.203 1.970 -1.286
H9 -1.203 1.970 -1.286
H10 -1.203 -1.970 -1.286
H11 1.203 -1.970 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33542.33541.48761.48763.18403.18403.17123.17123.17123.1712
Si22.33543.87273.15643.15641.48465.15891.48461.48464.17894.1789
Si32.33543.87273.15643.15645.15891.48464.17894.17891.48461.4846
H41.48763.15643.15642.39983.62593.62593.63384.35674.35673.6338
H51.48763.15643.15642.39983.62593.62594.35673.63383.63384.3567
H63.18401.48465.15893.62593.62596.30322.40982.40985.53565.5356
H73.18405.15891.48463.62593.62596.30325.53565.53562.40982.4098
H83.17121.48464.17893.63384.35672.40985.53562.40704.61723.9402
H93.17121.48464.17894.35673.63382.40985.53562.40703.94024.6172
H103.17124.17891.48464.35673.63385.53562.40984.61723.94022.4070
H113.17124.17891.48463.63384.35675.53562.40983.94024.61722.4070

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.957 S1 S2 H8 110.239
S1 S2 H9 110.239 S1 S3 H7 110.957
S1 S3 H10 110.239 S1 S3 H11 110.239
S2 S1 S3 112.021 S2 S1 H4 109.295
S2 S1 H5 109.295 S3 S1 H4 109.295
S3 S1 H5 109.295 H4 S1 H5 107.533
H6 S2 H8 108.508 H6 S2 H9 108.508
H7 S3 H10 108.508 H7 S3 H11 108.508
H8 S2 H9 108.320 H10 S3 H11 108.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.030      
2 Si 0.166      
3 Si 0.166      
4 H -0.033      
5 H -0.033      
6 H -0.046      
7 H -0.046      
8 H -0.051      
9 H -0.051      
10 H -0.051      
11 H -0.051      


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 0.051 0.051
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.859 0.000 0.000
y 0.000 -46.903 0.000
z 0.000 0.000 -46.529
Traceless
 xyz
x 0.857 0.000 0.000
y 0.000 -0.709 0.000
z 0.000 0.000 -0.147
Polar
3z2-r2-0.295
x2-y21.044
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.506 0.000 0.000
y 0.000 15.167 0.000
z 0.000 0.000 11.614


<r2> (average value of r2) Å2
<r2> 207.211
(<r2>)1/2 14.395