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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-872.858285
Energy at 298.15K-872.865936
HF Energy-872.752113
Nuclear repulsion energy191.328373
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-pVDZ
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 2232 2137 142.68      
2 A1 2221 2127 10.90      
3 A1 2202 2109 67.47      
4 A1 963 922 74.83      
5 A1 937 898 0.53      
6 A1 898 860 185.04      
7 A1 570 546 6.04      
8 A1 383 367 0.48      
9 A1 98 94 1.34      
10 A2 2229 2135 0.00      
11 A2 954 914 0.00      
12 A2 716 686 0.00      
13 A2 423 405 0.00      
14 A2 84 80 0.00      
15 B1 2234 2140 232.39      
16 B1 2212 2118 22.71      
17 B1 959 918 74.35      
18 B1 601 575 9.14      
19 B1 317 303 18.86      
20 B1 99 95 0.03      
21 B2 2230 2136 64.82      
22 B2 2216 2123 107.35      
23 B2 956 915 36.01      
24 B2 885 848 315.42      
25 B2 726 695 290.26      
26 B2 463 443 7.76      
27 B2 438 420 15.00      

Unscaled Zero Point Vibrational Energy (zpe) 14622.6 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 14004.1 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-pVDZ
ABC
0.30495 0.06527 0.05699

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.903
Si2 0.000 1.953 -0.424
Si3 0.000 -1.953 -0.424
H4 1.209 0.000 1.783
H5 -1.209 0.000 1.783
H6 0.000 3.176 0.431
H7 0.000 -3.176 0.431
H8 1.212 1.977 -1.296
H9 -1.212 1.977 -1.296
H10 -1.212 -1.977 -1.296
H11 1.212 -1.977 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36072.36071.49581.49583.21083.21083.19533.19533.19533.1953
Si22.36073.90513.18543.18541.49295.19941.49301.49304.20344.2034
Si32.36073.90513.18543.18545.19941.49294.20344.20341.49301.4930
H41.49583.18543.18542.41843.65743.65743.65884.38744.38743.6588
H51.49583.18543.18542.41843.65743.65744.38743.65883.65884.3874
H63.21081.49295.19943.65743.65746.35202.42672.42675.56815.5681
H73.21085.19941.49293.65743.65746.35205.56815.56812.42672.4267
H83.19531.49304.20343.65884.38742.42675.56812.42414.63773.9538
H93.19531.49304.20344.38743.65882.42675.56812.42413.95384.6377
H103.19534.20341.49304.38743.65885.56812.42674.63773.95382.4241
H113.19534.20341.49303.65884.38745.56812.42673.95384.63772.4241

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.840 S1 S2 H8 109.972
S1 S2 H9 109.972 S1 S3 H7 110.840
S1 S3 H10 109.972 S1 S3 H11 109.972
S2 S1 S3 111.602 S2 S1 H4 109.321
S2 S1 H5 109.321 S3 S1 H4 109.321
S3 S1 H5 109.321 H4 S1 H5 107.880
H6 S2 H8 108.728 H6 S2 H9 108.728
H7 S3 H10 108.728 H7 S3 H11 108.728
H8 S2 H9 108.550 H10 S3 H11 108.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.080      
2 Si 0.196      
3 Si 0.196      
4 H -0.054      
5 H -0.054      
6 H -0.058      
7 H -0.058      
8 H -0.063      
9 H -0.063      
10 H -0.063      
11 H -0.063      


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 0.059 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.385 0.000 0.000
y 0.000 -47.529 0.000
z 0.000 0.000 -47.138
Traceless
 xyz
x 0.948 0.000 0.000
y 0.000 -0.767 0.000
z 0.000 0.000 -0.181
Polar
3z2-r2-0.361
x2-y21.143
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.553 0.000 0.000
y 0.000 15.365 0.000
z 0.000 0.000 11.741


<r2> (average value of r2) Å2
<r2> 210.611
(<r2>)1/2 14.512