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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-871.702755
Energy at 298.15K-871.710472
HF Energy-871.385837
Nuclear repulsion energy192.661410
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 MP3=FULL/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 2289 2148 173.21      
2 A1 2273 2133 20.58      
3 A1 2253 2114 94.64      
4 A1 973 913 74.47      
5 A1 949 891 12.24      
6 A1 916 860 194.78      
7 A1 587 550 8.19      
8 A1 405 380 0.82      
9 A1 101 95 1.62      
10 A2 2285 2144 0.00      
11 A2 962 903 0.00      
12 A2 732 687 0.00      
13 A2 430 404 0.00      
14 A2 79 74 0.00      
15 B1 2289 2148 301.82      
16 B1 2265 2126 37.99      
17 B1 966 907 85.65      
18 B1 619 581 10.35      
19 B1 319 300 22.84      
20 B1 100 94 0.06      
21 B2 2287 2146 91.13      
22 B2 2268 2128 122.14      
23 B2 964 905 35.54      
24 B2 907 851 322.01      
25 B2 753 706 323.03      
26 B2 488 458 3.88      
27 B2 451 424 24.26      

Unscaled Zero Point Vibrational Energy (zpe) 14956.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 14033.3 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 MP3=FULL/6-31G*
ABC
0.31225 0.06609 0.05785

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.887
Si2 0.000 1.940 -0.417
Si3 0.000 -1.940 -0.417
H4 1.206 0.000 1.769
H5 -1.206 0.000 1.769
H6 0.000 3.158 0.440
H7 0.000 -3.158 0.440
H8 1.209 1.971 -1.290
H9 -1.209 1.971 -1.290
H10 -1.209 -1.971 -1.290
H11 1.209 -1.971 -1.290

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33752.33751.49401.49403.18993.18993.17543.17543.17543.1754
Si22.33753.87913.16183.16181.49025.16951.49071.49074.18484.1848
Si32.33753.87913.16183.16185.16951.49024.18484.18481.49071.4907
H41.49403.16183.16182.41163.63273.63273.63884.36694.36693.6388
H51.49403.16183.16182.41163.63273.63274.36693.63883.63884.3669
H63.18991.49025.16953.63273.63276.31682.42122.42125.54635.5463
H73.18995.16951.49023.63273.63276.31685.54635.54632.42122.4212
H83.17541.49074.18483.63884.36692.42125.54632.41714.62383.9417
H93.17541.49074.18484.36693.63882.42125.54632.41713.94174.6238
H103.17544.18481.49074.36693.63885.54632.42124.62383.94172.4171
H113.17544.18481.49073.63884.36695.54632.42123.94174.62382.4171

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.950 S1 S2 H8 110.119
S1 S2 H9 110.119 S1 S3 H7 110.950
S1 S3 H10 110.119 S1 S3 H11 110.119
S2 S1 S3 112.147 S2 S1 H4 109.240
S2 S1 H5 109.240 S3 S1 H4 109.240
S3 S1 H5 109.240 H4 S1 H5 107.629
H6 S2 H8 108.630 H6 S2 H9 108.630
H7 S3 H10 108.630 H7 S3 H11 108.630
H8 S2 H9 108.327 H10 S3 H11 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability