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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-873.371821
Energy at 298.15K-873.379468
HF Energy-873.371821
Nuclear repulsion energy192.041257
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/Def2TZVPP
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 2216 2133 154.28      
2 A1 2208 2126 5.71      
3 A1 2185 2103 64.78      
4 A1 958 922 71.64      
5 A1 934 899 2.52      
6 A1 897 864 182.68      
7 A1 568 546 6.24      
8 A1 376 362 0.55      
9 A1 98 94 1.34      
10 A2 2214 2131 0.00      
11 A2 950 915 0.00      
12 A2 713 686 0.00      
13 A2 423 407 0.00      
14 A2 91 88 0.00      
15 B1 2219 2136 233.59      
16 B1 2192 2110 28.14      
17 B1 955 919 73.71      
18 B1 598 575 9.49      
19 B1 319 307 19.11      
20 B1 107 103 0.04      
21 B2 2214 2131 58.42      
22 B2 2204 2121 114.25      
23 B2 950 915 34.98      
24 B2 885 852 321.41      
25 B2 727 700 306.09      
26 B2 457 440 10.18      
27 B2 436 420 11.74      

Unscaled Zero Point Vibrational Energy (zpe) 14545.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 14001.7 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/Def2TZVPP
ABC
0.31202 0.06523 0.05714

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.890
Si2 0.000 1.954 -0.419
Si3 0.000 -1.954 -0.419
H4 1.199 0.000 1.767
H5 -1.199 0.000 1.767
H6 0.000 3.163 0.440
H7 0.000 -3.163 0.440
H8 1.203 1.990 -1.285
H9 -1.203 1.990 -1.285
H10 -1.203 -1.990 -1.285
H11 1.203 -1.990 -1.285

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35142.35141.48621.48623.19493.19493.18393.18393.18393.1839
Si22.35143.90753.16783.16781.48305.18831.48301.48304.21324.2132
Si32.35143.90753.16783.16785.18831.48304.21324.21321.48301.4830
H41.48623.16783.16782.39863.63413.63413.64404.36464.36463.6440
H51.48623.16783.16782.39863.63413.63414.36463.64403.64404.3646
H63.19491.48305.18833.63413.63416.32612.40792.40795.56575.5657
H73.19495.18831.48303.63413.63416.32615.56575.56572.40792.4079
H83.18391.48304.21323.64404.36462.40795.56572.40604.65083.9801
H93.18391.48304.21324.36463.64402.40795.56572.40603.98014.6508
H103.18394.21321.48304.36463.64405.56572.40794.65083.98012.4060
H113.18394.21321.48303.64404.36465.56572.40793.98014.65082.4060

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.823 S1 S2 H8 110.209
S1 S2 H9 110.209 S1 S3 H7 110.823
S1 S3 H10 110.209 S1 S3 H11 110.209
S2 S1 S3 112.380 S2 S1 H4 109.187
S2 S1 H5 109.187 S3 S1 H4 109.187
S3 S1 H5 109.187 H4 S1 H5 107.596
H6 S2 H8 108.554 H6 S2 H9 108.554
H7 S3 H10 108.554 H7 S3 H11 108.554
H8 S2 H9 108.428 H10 S3 H11 108.428
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.128      
2 Si 0.156      
3 Si 0.156      
4 H -0.060      
5 H -0.060      
6 H -0.053      
7 H -0.053      
8 H -0.054      
9 H -0.054      
10 H -0.054      
11 H -0.054      


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 0.061 0.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.207 0.000 0.000
y 0.000 -47.338 0.000
z 0.000 0.000 -46.905
Traceless
 xyz
x 0.914 0.000 0.000
y 0.000 -0.782 0.000
z 0.000 0.000 -0.133
Polar
3z2-r2-0.265
x2-y21.131
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.212 0.000 0.000
y 0.000 16.602 0.000
z 0.000 0.000 12.561


<r2> (average value of r2) Å2
<r2> 209.866
(<r2>)1/2 14.487