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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-871.694647
Energy at 298.15K-871.702478
HF Energy-871.400686
Nuclear repulsion energy192.944500
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 MP2/6-31+G**
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 2329 2190 179.74      
2 A1 2318 2180 27.58      
3 A1 2294 2158 98.38      
4 A1 1000 941 88.56      
5 A1 975 917 15.92      
6 A1 941 885 227.54      
7 A1 594 559 10.22      
8 A1 406 382 0.94      
9 A1 102 96 2.08      
10 A2 2324 2186 0.00      
11 A2 990 931 0.00      
12 A2 737 694 0.00      
13 A2 432 407 0.00      
14 A2 84 79 0.00      
15 B1 2329 2191 315.02      
16 B1 2304 2167 45.38      
17 B1 994 935 102.29      
18 B1 627 590 12.48      
19 B1 325 306 31.63      
20 B1 104 98 0.08      
21 B2 2327 2189 105.63      
22 B2 2312 2175 119.37      
23 B2 990 932 41.37      
24 B2 931 876 384.04      
25 B2 762 717 347.55      
26 B2 489 460 6.27      
27 B2 457 430 28.77      

Unscaled Zero Point Vibrational Energy (zpe) 15237.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 14332.2 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 MP2/6-31+G**
ABC
0.31344 0.06598 0.05775

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.889
Si2 0.000 1.943 -0.418
Si3 0.000 -1.943 -0.418
H4 1.197 0.000 1.759
H5 -1.197 0.000 1.759
H6 0.000 3.149 0.432
H7 0.000 -3.149 0.432
H8 1.199 1.968 -1.280
H9 -1.199 1.968 -1.280
H10 -1.199 -1.968 -1.280
H11 1.199 -1.968 -1.280

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34152.34151.47991.47993.18253.18253.16423.16423.16423.1642
Si22.34153.88563.15413.15411.47615.16281.47671.47674.17994.1799
Si32.34153.88563.15413.15415.16281.47614.17994.17991.47671.4767
H41.47993.15413.15412.39383.62133.62133.62034.34144.34143.6203
H51.47993.15413.15412.39383.62133.62134.34143.62033.62034.3414
H63.18251.47615.16283.62133.62136.29902.40092.40095.52755.5275
H73.18255.16281.47613.62133.62136.29905.52755.52752.40092.4009
H83.16421.47674.17993.62034.34142.40095.52752.39824.60853.9354
H93.16421.47674.17994.34143.62032.40095.52752.39823.93544.6085
H103.16424.17991.47674.34143.62035.52752.40094.60853.93542.3982
H113.16424.17991.47673.62034.34145.52752.40093.93544.60852.3982

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.903 S1 S2 H8 109.855
S1 S2 H9 109.855 S1 S3 H7 110.903
S1 S3 H10 109.855 S1 S3 H11 109.855
S2 S1 S3 112.137 S2 S1 H4 109.165
S2 S1 H5 109.165 S3 S1 H4 109.165
S3 S1 H5 109.165 H4 S1 H5 107.951
H6 S2 H8 108.797 H6 S2 H9 108.797
H7 S3 H10 108.797 H7 S3 H11 108.797
H8 S2 H9 108.587 H10 S3 H11 108.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability