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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3LYP/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 B3LYP/6-31G
 hartrees
Energy at 0K-873.200064
Energy at 298.15K-873.207531
HF Energy-873.200064
Nuclear repulsion energy189.841803
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 B3LYP/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 2173 2091 223.21      
2 A1 2152 2071 5.33      
3 A1 2136 2055 99.93      
4 A1 932 897 74.82      
5 A1 909 874 5.16      
6 A1 858 826 157.14      
7 A1 558 537 8.01      
8 A1 370 356 0.55      
9 A1 104 100 1.32      
10 A2 2170 2088 0.00      
11 A2 923 888 0.00      
12 A2 710 683 0.00      
13 A2 433 417 0.00      
14 A2 57 55 0.00      
15 B1 2178 2095 371.18      
16 B1 2153 2071 22.40      
17 B1 928 892 69.13      
18 B1 585 563 9.67      
19 B1 324 312 19.35      
20 B1 78 75 0.03      
21 B2 2171 2088 82.17      
22 B2 2145 2064 154.83      
23 B2 928 892 31.66      
24 B2 843 811 284.28      
25 B2 712 685 305.19      
26 B2 461 443 11.83      
27 B2 440 423 8.98      

Unscaled Zero Point Vibrational Energy (zpe) 14215.5 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13675.3 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 B3LYP/6-31G
ABC
0.30840 0.06351 0.05577

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.891
Si2 0.000 1.980 -0.420
Si3 0.000 -1.980 -0.420
H4 1.211 0.000 1.787
H5 -1.211 0.000 1.787
H6 0.000 3.201 0.456
H7 0.000 -3.201 0.456
H8 1.217 2.028 -1.301
H9 -1.217 2.028 -1.301
H10 -1.217 -2.028 -1.301
H11 1.217 -2.028 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37422.37421.50611.50613.23063.23063.22483.22483.22483.2248
Si22.37423.95923.20203.20201.50335.25441.50341.50344.28044.2804
Si32.37423.95923.20203.20205.25441.50334.28044.28041.50341.5034
H41.50613.20203.20202.42143.67203.67203.69414.42064.42063.6941
H51.50613.20203.20202.42143.67203.67204.42063.69413.69414.4206
H63.23061.50335.25443.67203.67206.40252.43802.43805.64965.6496
H73.23065.25441.50333.67203.67206.40255.64965.64962.43802.4380
H83.22481.50344.28043.69414.42062.43805.64962.43454.73134.0569
H93.22481.50344.28044.42063.69412.43805.64962.43454.05694.7313
H103.22484.28041.50344.42063.69415.64962.43804.73134.05692.4345
H113.22484.28041.50343.69414.42065.64962.43804.05694.73132.4345

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.849 S1 S2 H8 110.523
S1 S2 H9 110.523 S1 S3 H7 110.849
S1 S3 H10 110.523 S1 S3 H11 110.523
S2 S1 S3 112.984 S2 S1 H4 109.169
S2 S1 H5 109.169 S3 S1 H4 109.169
S3 S1 H5 109.169 H4 S1 H5 107.005
H6 S2 H8 108.364 H6 S2 H9 108.364
H7 S3 H10 108.364 H7 S3 H11 108.364
H8 S2 H9 108.128 H10 S3 H11 108.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.129      
2 Si 0.303      
3 Si 0.303      
4 H -0.088      
5 H -0.088      
6 H -0.093      
7 H -0.093      
8 H -0.093      
9 H -0.093      
10 H -0.093      
11 H -0.093      


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 0.032 0.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.654 0.000 0.000
y 0.000 -47.760 0.000
z 0.000 0.000 -47.356
Traceless
 xyz
x 0.904 0.000 0.000
y 0.000 -0.755 0.000
z 0.000 0.000 -0.149
Polar
3z2-r2-0.299
x2-y21.106
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.485 0.000 0.000
y 0.000 14.936 0.000
z 0.000 0.000 10.930


<r2> (average value of r2) Å2
<r2> 214.668
(<r2>)1/2 14.652