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: HSEh1PBE/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/cc-pCVDZ
 hartrees
Energy at 0K-872.937003
Energy at 298.15K-872.944493
HF Energy-872.937003
Nuclear repulsion energy191.849252
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 HSEh1PBE/cc-pCVDZ
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 2201 2201 132.42      
2 A1 2188 2188 7.39      
3 A1 2172 2172 60.38      
4 A1 937 937 64.33      
5 A1 910 910 0.05      
6 A1 869 869 162.58      
7 A1 556 556 4.51      
8 A1 384 384 0.43      
9 A1 93 93 1.17      
10 A2 2200 2200 0.00      
11 A2 928 928 0.00      
12 A2 699 699 0.00      
13 A2 406 406 0.00      
14 A2 63 63 0.00      
15 B1 2205 2205 213.17      
16 B1 2183 2183 14.75      
17 B1 934 934 61.83      
18 B1 584 584 8.14      
19 B1 301 301 15.27      
20 B1 83 83 0.03      
21 B2 2200 2200 55.53      
22 B2 2184 2184 105.85      
23 B2 930 930 32.43      
24 B2 855 855 277.97      
25 B2 701 701 258.04      
26 B2 460 460 4.02      
27 B2 423 423 15.74      

Unscaled Zero Point Vibrational Energy (zpe) 14322.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14322.8 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 HSEh1PBE/cc-pCVDZ
ABC
0.30348 0.06615 0.05763

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.905
Si2 0.000 1.938 -0.425
Si3 0.000 -1.938 -0.425
H4 1.215 0.000 1.788
H5 -1.215 0.000 1.788
H6 0.000 3.172 0.427
H7 0.000 -3.172 0.427
H8 1.217 1.957 -1.300
H9 -1.217 1.957 -1.300
H10 -1.217 -1.957 -1.300
H11 1.217 -1.957 -1.300

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35032.35031.50161.50163.20773.20773.18933.18933.18933.1893
Si22.35033.87633.18223.18221.49905.18051.49901.49904.17384.1738
Si32.35033.87633.18223.18225.18051.49904.17384.17381.49901.4990
H41.50163.18223.18222.42933.65903.65903.65554.39044.39043.6555
H51.50163.18223.18222.42933.65903.65904.39043.65553.65554.3904
H63.20771.49905.18053.65903.65906.34382.43662.43665.54705.5470
H73.20775.18051.49903.65903.65906.34385.54705.54702.43662.4366
H83.18931.49904.17383.65554.39042.43665.54702.43384.60943.9144
H93.18931.49904.17384.39043.65552.43665.54702.43383.91444.6094
H103.18934.17381.49904.39043.65555.54702.43664.60943.91442.4338
H113.18934.17381.49903.65554.39045.54702.43663.91444.60942.4338

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.944 S1 S2 H8 109.921
S1 S2 H9 109.921 S1 S3 H7 110.944
S1 S3 H10 109.921 S1 S3 H11 109.921
S2 S1 S3 111.105 S2 S1 H4 109.425
S2 S1 H5 109.425 S3 S1 H4 109.425
S3 S1 H5 109.425 H4 S1 H5 107.975
H6 S2 H8 108.729 H6 S2 H9 108.729
H7 S3 H10 108.729 H7 S3 H11 108.729
H8 S2 H9 108.545 H10 S3 H11 108.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.002      
2 Si 0.100      
3 Si 0.100      
4 H -0.018      
5 H -0.018      
6 H -0.024      
7 H -0.024      
8 H -0.029      
9 H -0.029      
10 H -0.029      
11 H -0.029      


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 0.058 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.876 0.000 0.000
y 0.000 -46.838 0.000
z 0.000 0.000 -46.535
Traceless
 xyz
x 0.810 0.000 0.000
y 0.000 -0.632 0.000
z 0.000 0.000 -0.178
Polar
3z2-r2-0.355
x2-y20.962
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.827 0.000 0.000
y 0.000 15.790 0.000
z 0.000 0.000 12.069


<r2> (average value of r2) Å2
<r2> 208.511
(<r2>)1/2 14.440