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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/cc-pV(D+d)Z
 hartrees
Energy at 0K-872.873847
Energy at 298.15K 
HF Energy-872.767749
Nuclear repulsion energy192.080989
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 B2PLYP/cc-pV(D+d)Z
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 2239 2239 135.70      
2 A1 2229 2229 12.66      
3 A1 2209 2209 66.40      
4 A1 968 968 75.34      
5 A1 943 943 2.85      
6 A1 907 907 192.21      
7 A1 574 574 6.34      
8 A1 386 386 0.54      
9 A1 98 98 1.39      
10 A2 2236 2236 0.00      
11 A2 960 960 0.00      
12 A2 719 719 0.00      
13 A2 423 423 0.00      
14 A2 86 86 0.00      
15 B1 2241 2241 224.44      
16 B1 2219 2219 23.50      
17 B1 964 964 78.08      
18 B1 605 605 9.41      
19 B1 317 317 19.95      
20 B1 102 102 0.04      
21 B2 2238 2238 67.23      
22 B2 2225 2225 100.59      
23 B2 961 961 37.32      
24 B2 894 894 327.66      
25 B2 732 732 292.10      
26 B2 465 465 7.62      
27 B2 440 440 16.09      

Unscaled Zero Point Vibrational Energy (zpe) 14690.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14690.8 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 B2PLYP/cc-pV(D+d)Z
ABC
0.30672 0.06585 0.05747

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.900
Si2 0.000 1.944 -0.423
Si3 0.000 -1.944 -0.423
H4 1.205 0.000 1.778
H5 -1.205 0.000 1.778
H6 0.000 3.165 0.425
H7 0.000 -3.165 0.425
H8 1.207 1.967 -1.292
H9 -1.207 1.967 -1.292
H10 -1.207 -1.967 -1.292
H11 1.207 -1.967 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35162.35161.49041.49043.20073.20073.18303.18303.18303.1830
Si22.35163.88753.17403.17401.48725.17891.48751.48754.18384.1838
Si32.35163.88753.17403.17405.17891.48724.18384.18381.48751.4875
H41.49043.17403.17402.40923.64693.64693.64574.37144.37143.6457
H51.49043.17403.17402.40923.64693.64694.37143.64573.64574.3714
H63.20071.48725.17893.64693.64696.33052.41702.41705.54465.5446
H73.20075.17891.48723.64693.64696.33055.54465.54462.41702.4170
H83.18301.48754.18383.64574.37142.41705.54462.41474.61553.9335
H93.18301.48754.18384.37143.64572.41705.54462.41473.93354.6155
H103.18304.18381.48754.37143.64575.54462.41704.61553.93352.4147
H113.18304.18381.48753.64574.37145.54462.41703.93354.61552.4147

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.964 S1 S2 H8 109.965
S1 S2 H9 109.965 S1 S3 H7 110.964
S1 S3 H10 109.965 S1 S3 H11 109.965
S2 S1 S3 111.493 S2 S1 H4 109.355
S2 S1 H5 109.355 S3 S1 H4 109.355
S3 S1 H5 109.355 H4 S1 H5 107.853
H6 S2 H8 108.687 H6 S2 H9 108.687
H7 S3 H10 108.687 H7 S3 H11 108.687
H8 S2 H9 108.518 H10 S3 H11 108.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.099      
2 Si 0.228      
3 Si 0.228      
4 H -0.064      
5 H -0.064      
6 H -0.068      
7 H -0.068      
8 H -0.073      
9 H -0.073      
10 H -0.073      
11 H -0.073      


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 0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.276 0.000 0.000
y 0.000 -47.415 0.000
z 0.000 0.000 -47.031
Traceless
 xyz
x 0.947 0.000 0.000
y 0.000 -0.762 0.000
z 0.000 0.000 -0.186
Polar
3z2-r2-0.371
x2-y21.139
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.455 0.000 0.000
y 0.000 15.203 0.000
z 0.000 0.000 11.630


<r2> (average value of r2) Å2
<r2> 209.050
(<r2>)1/2 14.459