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: HF/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 HF/6-311G*
 hartrees
Energy at 0K-871.443115
Energy at 298.15K-871.451150
HF Energy-871.443115
Nuclear repulsion energy191.397138
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 HF/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 2335 2112 2.07 662.45 0.00 0.00
2 A1 2325 2103 269.04 155.04 0.75 0.86
3 A1 2303 2083 103.63 113.69 0.37 0.54
4 A1 1041 942 86.93 8.92 0.74 0.85
5 A1 1024 926 72.08 44.48 0.71 0.83
6 A1 989 894 273.48 20.96 0.74 0.85
7 A1 624 564 15.03 17.91 0.72 0.84
8 A1 400 362 1.11 36.19 0.15 0.26
9 A1 108 98 2.44 1.68 0.53 0.70
10 A2 2319 2097 0.00 22.64 0.75 0.86
11 A2 1030 931 0.00 53.40 0.75 0.86
12 A2 772 698 0.00 29.09 0.75 0.86
13 A2 465 420 0.00 0.37 0.75 0.86
14 A2 82 74 0.00 0.00 0.75 0.86
15 B1 2325 2103 397.03 96.11 0.75 0.86
16 B1 2301 2081 45.73 214.09 0.75 0.86
17 B1 1033 935 137.04 2.31 0.75 0.86
18 B1 658 595 16.89 6.68 0.75 0.86
19 B1 356 322 41.08 0.01 0.75 0.86
20 B1 101 92 0.09 0.04 0.75 0.86
21 B2 2328 2106 233.43 28.23 0.75 0.86
22 B2 2322 2100 30.26 74.46 0.75 0.86
23 B2 1030 932 45.68 0.02 0.75 0.86
24 B2 984 890 472.88 2.42 0.75 0.86
25 B2 808 730 427.21 0.08 0.75 0.86
26 B2 497 450 39.13 1.31 0.75 0.86
27 B2 474 428 4.61 16.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 15516.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14033.0 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 HF/6-311G*
ABC
0.31049 0.06452 0.05653

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.894
Si2 0.000 1.966 -0.421
Si3 0.000 -1.966 -0.421
H4 1.197 0.000 1.767
H5 -1.197 0.000 1.767
H6 0.000 3.168 0.438
H7 0.000 -3.168 0.438
H8 1.199 2.002 -1.285
H9 -1.199 2.002 -1.285
H10 -1.199 -2.002 -1.285
H11 1.199 -2.002 -1.285

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36512.36511.48131.48133.20093.20093.19243.19243.19243.1924
Si22.36513.93163.17563.17561.47775.20541.47831.47834.23374.2337
Si32.36513.93163.17563.17565.20541.47774.23374.23371.47831.4783
H41.48133.17563.17562.39323.63823.63823.64984.36584.36583.6498
H51.48133.17563.17562.39323.63823.63824.36583.64983.64984.3658
H63.20091.47775.20543.63823.63826.33642.40152.40155.57965.5796
H73.20095.20541.47773.63823.63826.33645.57965.57962.40152.4015
H83.19241.47834.23373.64984.36582.40155.57962.39844.66654.0030
H93.19241.47834.23374.36583.64982.40155.57962.39844.00304.6665
H103.19244.23371.47834.36583.64985.57962.40154.66654.00302.3984
H113.19244.23371.47833.64984.36585.57962.40154.00304.66652.3984

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.679 S1 S2 H8 110.179
S1 S2 H9 110.179 S1 S3 H7 110.679
S1 S3 H10 110.179 S1 S3 H11 110.179
S2 S1 S3 112.438 S2 S1 H4 109.132
S2 S1 H5 109.132 S3 S1 H4 109.132
S3 S1 H5 109.132 H4 S1 H5 107.762
H6 S2 H8 108.662 H6 S2 H9 108.662
H7 S3 H10 108.662 H7 S3 H11 108.662
H8 S2 H9 108.424 H10 S3 H11 108.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.186      
2 Si 0.374      
3 Si 0.374      
4 H -0.107      
5 H -0.107      
6 H -0.117      
7 H -0.117      
8 H -0.122      
9 H -0.122      
10 H -0.122      
11 H -0.122      


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 -47.160 0.000 0.000
y 0.000 -48.428 0.000
z 0.000 0.000 -47.994
Traceless
 xyz
x 1.051 0.000 0.000
y 0.000 -0.851 0.000
z 0.000 0.000 -0.200
Polar
3z2-r2-0.400
x2-y21.268
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.920 0.000 0.000
y 0.000 13.597 0.000
z 0.000 0.000 10.771


<r2> (average value of r2) Å2
<r2> 212.198
(<r2>)1/2 14.567