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: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-872.742236
Energy at 298.15K-872.749611
HF Energy-872.742236
Nuclear repulsion energy191.346255
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 PBEPBEultrafine/6-31G*
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 2188 2152 175.89      
2 A1 2173 2137 7.30      
3 A1 2154 2118 72.46      
4 A1 915 900 58.85      
5 A1 889 874 0.04      
6 A1 849 835 153.77      
7 A1 546 537 4.73      
8 A1 379 373 0.56      
9 A1 94 93 1.05      
10 A2 2186 2150 0.00      
11 A2 905 890 0.00      
12 A2 691 680 0.00      
13 A2 407 400 0.00      
14 A2 79 78 0.00      
15 B1 2192 2156 279.98      
16 B1 2165 2130 28.34      
17 B1 909 894 58.70      
18 B1 573 564 8.19      
19 B1 302 297 13.54      
20 B1 96 95 0.04      
21 B2 2186 2150 65.51      
22 B2 2168 2132 127.12      
23 B2 908 893 29.96      
24 B2 836 822 266.01      
25 B2 693 681 279.63      
26 B2 458 450 3.13      
27 B2 421 414 14.03      

Unscaled Zero Point Vibrational Energy (zpe) 14180.8 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 13946.9 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 PBEPBEultrafine/6-31G*
ABC
0.30854 0.06517 0.05705

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.892
Si2 0.000 1.953 -0.419
Si3 0.000 -1.953 -0.419
H4 1.210 0.000 1.786
H5 -1.210 0.000 1.786
H6 0.000 3.183 0.441
H7 0.000 -3.183 0.441
H8 1.216 1.992 -1.300
H9 -1.216 1.992 -1.300
H10 -1.216 -1.992 -1.300
H11 1.216 -1.992 -1.300

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35202.35201.50481.50483.21503.21503.20183.20183.20183.2018
Si22.35203.90523.18473.18471.50185.20761.50171.50174.22094.2209
Si32.35203.90523.18473.18475.20761.50184.22094.22091.50171.5017
H41.50483.18473.18472.42053.66153.66153.67324.40224.40223.6732
H51.50483.18473.18472.42053.66153.66154.40223.67323.67324.4022
H63.21501.50185.20763.66153.66156.36662.43492.43495.59445.5944
H73.21505.20761.50183.66153.66156.36665.59445.59442.43492.4349
H83.20181.50174.22093.67324.40222.43495.59442.43194.66823.9847
H93.20181.50174.22094.40223.67322.43495.59442.43193.98474.6682
H103.20184.22091.50174.40223.67325.59442.43494.66823.98472.4319
H113.20184.22091.50173.67324.40225.59442.43493.98474.66822.4319

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.147 S1 S2 H8 110.414
S1 S2 H9 110.414 S1 S3 H7 111.147
S1 S3 H10 110.414 S1 S3 H11 110.414
S2 S1 S3 112.234 S2 S1 H4 109.349
S2 S1 H5 109.349 S3 S1 H4 109.349
S3 S1 H5 109.349 H4 S1 H5 107.076
H6 S2 H8 108.320 H6 S2 H9 108.320
H7 S3 H10 108.320 H7 S3 H11 108.320
H8 S2 H9 108.133 H10 S3 H11 108.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.025      
2 Si 0.084      
3 Si 0.084      
4 H -0.011      
5 H -0.011      
6 H -0.020      
7 H -0.020      
8 H -0.020      
9 H -0.020      
10 H -0.020      
11 H -0.020      


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 0.045 0.045
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.384 0.000 0.000
y 0.000 -46.442 0.000
z 0.000 0.000 -46.028
Traceless
 xyz
x 0.851 0.000 0.000
y 0.000 -0.736 0.000
z 0.000 0.000 -0.114
Polar
3z2-r2-0.229
x2-y21.058
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.510 0.000 0.000
y 0.000 15.282 0.000
z 0.000 0.000 11.109


<r2> (average value of r2) Å2
<r2> 210.034
(<r2>)1/2 14.493