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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-862.916676
Energy at 298.15K-862.924852
HF Energy-862.916676
Nuclear repulsion energy199.683707
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/STO-3G
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 2728 2409 31.14      
2 A1 2677 2364 8.82      
3 A1 2675 2362 8.67      
4 A1 1145 1011 100.97      
5 A1 1131 999 0.20      
6 A1 1069 944 188.01      
7 A1 683 603 13.68      
8 A1 498 440 2.88      
9 A1 136 120 2.08      
10 A2 2731 2411 0.00      
11 A2 1136 1003 0.00      
12 A2 872 770 0.00      
13 A2 563 498 0.00      
14 A2 84 74 0.00      
15 B1 2732 2413 50.49      
16 B1 2709 2392 11.45      
17 B1 1138 1005 88.79      
18 B1 710 627 15.76      
19 B1 424 374 29.35      
20 B1 90 80 0.04      
21 B2 2728 2409 10.97      
22 B2 2676 2363 18.12      
23 B2 1139 1006 31.41      
24 B2 1054 931 291.64      
25 B2 889 786 346.23      
26 B2 613 541 4.25      
27 B2 578 511 26.15      

Unscaled Zero Point Vibrational Energy (zpe) 17803.1 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 15721.9 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 HSEh1PBE/STO-3G
ABC
0.34716 0.07012 0.06183

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.832
Si2 0.000 1.881 -0.392
Si3 0.000 -1.881 -0.392
H4 1.156 0.000 1.700
H5 -1.156 0.000 1.700
H6 0.000 3.054 0.451
H7 0.000 -3.054 0.451
H8 1.165 1.952 -1.242
H9 -1.165 1.952 -1.242
H10 -1.165 -1.952 -1.242
H11 1.165 -1.952 -1.242

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.24442.24441.44581.44583.07753.07753.07703.07703.07703.0770
Si22.24443.76303.04183.04181.44435.00701.44361.44364.09594.0959
Si32.24443.76303.04183.04185.00701.44434.09594.09591.44361.4436
H41.44583.04183.04182.31173.49593.49593.53114.22524.22523.5311
H51.44583.04183.04182.31173.49593.49594.22523.53113.53114.2252
H63.07751.44435.00703.49593.49596.10792.33212.33215.41175.4117
H73.07755.00701.44433.49593.49596.10795.41175.41172.33212.3321
H83.07701.44364.09593.53114.22522.33215.41172.32914.54633.9044
H93.07701.44364.09594.22523.53112.33215.41172.32913.90444.5463
H103.07704.09591.44364.22523.53115.41172.33214.54633.90442.3291
H113.07704.09591.44363.53114.22525.41172.33213.90444.54632.3291

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.232 S1 S2 H8 111.233
S1 S2 H9 111.233 S1 S3 H7 111.232
S1 S3 H10 111.233 S1 S3 H11 111.233
S2 S1 S3 113.925 S2 S1 H4 109.118
S2 S1 H5 109.118 S3 S1 H4 109.118
S3 S1 H5 109.118 H4 S1 H5 106.157
H6 S2 H8 107.709 H6 S2 H9 107.709
H7 S3 H10 107.709 H7 S3 H11 107.709
H8 S2 H9 107.544 H10 S3 H11 107.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.238      
2 Si 0.351      
3 Si 0.351      
4 H -0.116      
5 H -0.116      
6 H -0.117      
7 H -0.117      
8 H -0.119      
9 H -0.119      
10 H -0.119      
11 H -0.119      


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 0.082 0.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.369 0.000 0.000
y 0.000 -41.919 0.000
z 0.000 0.000 -41.016
Traceless
 xyz
x 1.099 0.000 0.000
y 0.000 -1.226 0.000
z 0.000 0.000 0.128
Polar
3z2-r20.255
x2-y21.550
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.256 0.000 0.000
y 0.000 6.455 0.000
z 0.000 0.000 4.758


<r2> (average value of r2) Å2
<r2> 193.130
(<r2>)1/2 13.897