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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-871.943092
Energy at 298.15K-871.950768
HF Energy-871.473928
Nuclear repulsion energy192.795825
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 MP4/Def2TZVPP
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 2254 2254        
2 A1 2244 2244        
3 A1 2225 2225        
4 A1 968 968        
5 A1 943 943        
6 A1 904 904        
7 A1 573 573        
8 A1 394 394        
9 A1 94 94        
10 A2 2249 2249        
11 A2 960 960        
12 A2 716 716        
13 A2 422 422        
14 A2 87 87        
15 B1 2254 2254        
16 B1 2233 2233        
17 B1 964 964        
18 B1 604 604        
19 B1 318 318        
20 B1 103 103        
21 B2 2253 2253        
22 B2 2240 2240        
23 B2 961 961        
24 B2 892 892        
25 B2 726 726        
26 B2 470 470        
27 B2 438 438        

Unscaled Zero Point Vibrational Energy (zpe) 14744.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14744.1 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 MP4/Def2TZVPP
ABC
0.30314 0.06691 0.05811

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.928 -0.427
Si3 0.000 -1.928 -0.427
H4 1.201 0.000 1.783
H5 -1.201 0.000 1.783
H6 0.000 3.156 0.402
H7 0.000 -3.156 0.402
H8 1.203 1.938 -1.293
H9 -1.203 1.938 -1.293
H10 -1.203 -1.938 -1.293
H11 1.203 -1.938 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34672.34671.48471.48473.19703.19703.17143.17143.17143.1714
Si22.34673.85613.16943.16941.48145.15131.48201.48204.14024.1402
Si32.34673.85613.16943.16945.15131.48144.14024.14021.48201.4820
H41.48473.16943.16942.40273.64883.64883.63554.35854.35853.6355
H51.48473.16943.16942.40273.64883.64884.35853.63553.63554.3585
H63.19701.48145.15133.64883.64886.31242.40872.40875.50155.5015
H73.19705.15131.48143.64883.64886.31245.50155.50152.40872.4087
H83.17141.48204.14023.63554.35852.40875.50152.40534.56143.8756
H93.17141.48204.14024.35853.63552.40875.50152.40533.87564.5614
H103.17144.14021.48204.35853.63555.50152.40874.56143.87562.4053
H113.17144.14021.48203.63554.35855.50152.40873.87564.56142.4053

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.247 S1 S2 H8 109.784
S1 S2 H9 109.784 S1 S3 H7 111.247
S1 S3 H10 109.784 S1 S3 H11 109.784
S2 S1 S3 110.495 S2 S1 H4 109.569
S2 S1 H5 109.569 S3 S1 H4 109.569
S3 S1 H5 109.569 H4 S1 H5 108.028
H6 S2 H8 108.741 H6 S2 H9 108.741
H7 S3 H10 108.741 H7 S3 H11 108.741
H8 S2 H9 108.486 H10 S3 H11 108.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability