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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-871.672258
Energy at 298.15K-871.679970
HF Energy-871.385879
Nuclear repulsion energy192.417112
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 MP3/6-31G*
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 2288 2148 172.30      
2 A1 2273 2134 21.76      
3 A1 2253 2115 94.61      
4 A1 973 913 75.07      
5 A1 950 891 11.65      
6 A1 916 860 195.05      
7 A1 587 551 8.12      
8 A1 405 380 0.81      
9 A1 101 95 1.59      
10 A2 2284 2144 0.00      
11 A2 962 903 0.00      
12 A2 731 686 0.00      
13 A2 431 405 0.00      
14 A2 77 72 0.00      
15 B1 2288 2148 302.81      
16 B1 2265 2126 37.66      
17 B1 966 907 85.80      
18 B1 619 581 10.17      
19 B1 321 302 22.74      
20 B1 98 92 0.06      
21 B2 2287 2146 92.89      
22 B2 2268 2129 120.24      
23 B2 964 905 35.43      
24 B2 907 852 322.44      
25 B2 753 707 322.71      
26 B2 487 457 4.12      
27 B2 452 425 23.94      

Unscaled Zero Point Vibrational Energy (zpe) 14953.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 14035.6 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 MP3/6-31G*
ABC
0.31140 0.06589 0.05767

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

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 1.206 0.000 1.772
H5 -1.206 0.000 1.772
H6 0.000 3.162 0.439
H7 0.000 -3.162 0.439
H8 1.209 1.974 -1.290
H9 -1.209 1.974 -1.290
H10 -1.209 -1.974 -1.290
H11 1.209 -1.974 -1.290

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34152.34151.49421.49423.19383.19383.17903.17903.17903.1790
Si22.34153.88533.16593.16591.49045.17611.49101.49104.19054.1905
Si32.34153.88533.16593.16595.17611.49044.19054.19051.49101.4910
H41.49423.16593.16592.41113.63693.63693.64304.37054.37053.6430
H51.49423.16593.16592.41113.63693.63694.37053.64303.64304.3705
H63.19381.49045.17613.63693.63696.32382.42162.42165.55225.5522
H73.19385.17611.49043.63693.63696.32385.55225.55222.42162.4216
H83.17901.49104.19053.64304.37052.42165.55222.41784.62903.9474
H93.17901.49104.19054.37053.64302.42165.55222.41783.94744.6290
H103.17904.19051.49104.37053.64305.55222.42164.62903.94742.4178
H113.17904.19051.49103.64304.37055.55222.42163.94744.62902.4178

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.956 S1 S2 H8 110.110
S1 S2 H9 110.110 S1 S3 H7 110.956
S1 S3 H10 110.110 S1 S3 H11 110.110
S2 S1 S3 112.132 S2 S1 H4 109.257
S2 S1 H5 109.257 S3 S1 H4 109.257
S3 S1 H5 109.257 H4 S1 H5 107.573
H6 S2 H8 108.628 H6 S2 H9 108.628
H7 S3 H10 108.628 H7 S3 H11 108.628
H8 S2 H9 108.345 H10 S3 H11 108.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability