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/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-872.976161
Energy at 298.15K-872.983664
HF Energy-872.976161
Nuclear repulsion energy192.487909
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/daug-cc-pVTZ
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 2214 2214 130.50      
2 A1 2202 2202 9.67      
3 A1 2184 2184 58.13      
4 A1 941 941 64.27      
5 A1 916 916 0.12      
6 A1 876 876 169.14      
7 A1 558 558 4.91      
8 A1 386 386 0.54      
9 A1 93 93 1.21      
10 A2 2212 2212 0.00      
11 A2 933 933 0.00      
12 A2 701 701 0.00      
13 A2 410 410 0.00      
14 A2 76 76 0.00      
15 B1 2217 2217 215.72      
16 B1 2194 2194 17.50      
17 B1 938 938 64.58      
18 B1 587 587 8.82      
19 B1 308 308 16.34      
20 B1 95 95 0.06      
21 B2 2213 2213 62.99      
22 B2 2198 2198 95.52      
23 B2 935 935 32.96      
24 B2 863 863 288.94      
25 B2 705 705 270.12      
26 B2 462 462 5.14      
27 B2 427 427 16.79      

Unscaled Zero Point Vibrational Energy (zpe) 14420.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14420.8 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/daug-cc-pVTZ
ABC
0.30562 0.06649 0.05792

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.903
Si2 0.000 1.934 -0.424
Si3 0.000 -1.934 -0.424
H4 1.206 0.000 1.782
H5 -1.206 0.000 1.782
H6 0.000 3.162 0.418
H7 0.000 -3.162 0.418
H8 1.209 1.954 -1.294
H9 -1.209 1.954 -1.294
H10 -1.209 -1.954 -1.294
H11 1.209 -1.954 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34462.34461.49271.49273.19933.19933.17883.17883.17883.1788
Si22.34463.86703.17153.17151.48975.16501.48981.48984.16294.1629
Si32.34463.86703.17153.17155.16501.48974.16294.16291.48981.4898
H41.49273.17153.17152.41213.64903.64903.64454.37184.37183.6445
H51.49273.17153.17152.41213.64903.64904.37183.64453.64454.3718
H63.19931.48975.16503.64903.64906.32482.41972.41975.52895.5289
H73.19935.16501.48973.64903.64906.32485.52895.52892.41972.4197
H83.17881.48984.16293.64454.37182.41975.52892.41734.59483.9075
H93.17881.48984.16294.37183.64452.41975.52892.41733.90754.5948
H103.17884.16291.48984.37183.64455.52892.41974.59483.90752.4173
H113.17884.16291.48983.64454.37185.52892.41973.90754.59482.4173

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.137 S1 S2 H8 109.988
S1 S2 H9 109.988 S1 S3 H7 111.137
S1 S3 H10 109.988 S1 S3 H11 109.988
S2 S1 S3 111.105 S2 S1 H4 109.469
S2 S1 H5 109.469 S3 S1 H4 109.469
S3 S1 H5 109.469 H4 S1 H5 107.797
H6 S2 H8 108.611 H6 S2 H9 108.611
H7 S3 H10 108.611 H7 S3 H11 108.611
H8 S2 H9 108.443 H10 S3 H11 108.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.268      
2 Si 0.128      
3 Si 0.128      
4 H 0.248      
5 H 0.248      
6 H -0.184      
7 H -0.184      
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 0.078 0.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.828 0.000 0.000
y 0.000 -46.799 0.000
z 0.000 0.000 -46.456
Traceless
 xyz
x 0.800 0.000 0.000
y 0.000 -0.657 0.000
z 0.000 0.000 -0.142
Polar
3z2-r2-0.285
x2-y20.971
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.820 0.000 0.000
y 0.000 17.278 0.000
z 0.000 0.000 13.258


<r2> (average value of r2) Å2
<r2> 207.490
(<r2>)1/2 14.405