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: B97D3/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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-873.305560
Energy at 298.15K-873.312902
HF Energy-873.305560
Nuclear repulsion energy191.857392
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 B97D3/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 2164 2133 144.19      
2 A1 2150 2120 10.34      
3 A1 2129 2099 69.15      
4 A1 929 916 64.49      
5 A1 903 891 0.22      
6 A1 866 854 174.83      
7 A1 549 541 4.66      
8 A1 373 368 0.44      
9 A1 93 92 1.16      
10 A2 2162 2131 0.00      
11 A2 920 908 0.00      
12 A2 686 676 0.00      
13 A2 404 398 0.00      
14 A2 42 41 0.00      
15 B1 2167 2137 239.24      
16 B1 2142 2112 23.99      
17 B1 925 912 65.12      
18 B1 577 569 8.09      
19 B1 301 297 16.52      
20 B1 77 76 0.02      
21 B2 2162 2132 69.75      
22 B2 2145 2115 109.93      
23 B2 922 909 35.71      
24 B2 852 840 296.29      
25 B2 694 684 262.49      
26 B2 446 440 7.24      
27 B2 417 411 13.30      

Unscaled Zero Point Vibrational Energy (zpe) 14097.3 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 13899.9 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 B97D3/cc-pVTZ
ABC
0.29948 0.06642 0.05766

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.916
Si2 0.000 1.935 -0.429
Si3 0.000 -1.935 -0.429
H4 1.210 0.000 1.796
H5 -1.210 0.000 1.796
H6 0.000 3.176 0.400
H7 0.000 -3.176 0.400
H8 1.211 1.942 -1.302
H9 -1.211 1.942 -1.302
H10 -1.211 -1.942 -1.302
H11 1.211 -1.942 -1.302

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35622.35621.49581.49583.21753.21753.18743.18743.18743.1874
Si22.35623.86903.18683.18681.49305.17731.49301.49304.15454.1545
Si32.35623.86903.18683.18685.17731.49304.15454.15451.49301.4930
H41.49583.18683.18682.41953.67393.67393.65634.38514.38513.6563
H51.49583.18683.18682.41953.67393.67394.38513.65633.65634.3851
H63.21751.49305.17733.67393.67396.35192.42612.42615.52835.5283
H73.21755.17731.49303.67393.67396.35195.52835.52832.42612.4261
H83.18741.49304.15453.65634.38512.42615.52832.42254.57833.8849
H93.18741.49304.15454.38513.65632.42615.52832.42253.88494.5783
H103.18744.15451.49304.38513.65635.52832.42614.57833.88492.4225
H113.18744.15451.49303.65634.38515.52832.42613.88494.57832.4225

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.442 S1 S2 H8 109.761
S1 S2 H9 109.761 S1 S3 H7 111.442
S1 S3 H10 109.761 S1 S3 H11 109.761
S2 S1 S3 110.377 S2 S1 H4 109.618
S2 S1 H5 109.618 S3 S1 H4 109.618
S3 S1 H5 109.618 H4 S1 H5 107.953
H6 S2 H8 108.684 H6 S2 H9 108.684
H7 S3 H10 108.684 H7 S3 H11 108.684
H8 S2 H9 108.445 H10 S3 H11 108.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.094      
2 Si 0.123      
3 Si 0.123      
4 H -0.049      
5 H -0.049      
6 H -0.040      
7 H -0.040      
8 H -0.040      
9 H -0.040      
10 H -0.040      
11 H -0.040      


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 0.091 0.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.088 0.000 0.000
y 0.000 -47.039 0.000
z 0.000 0.000 -46.719
Traceless
 xyz
x 0.791 0.000 0.000
y 0.000 -0.635 0.000
z 0.000 0.000 -0.155
Polar
3z2-r2-0.311
x2-y20.951
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.515 0.000 0.000
y 0.000 16.967 0.000
z 0.000 0.000 12.945


<r2> (average value of r2) Å2
<r2> 208.414
(<r2>)1/2 14.437