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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-871.438061
Energy at 298.15K-871.445659
HF Energy-871.257680
Nuclear repulsion energy188.919491
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=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 2191 2082 209.42      
2 A1 2171 2063 15.72      
3 A1 2154 2047 119.79      
4 A1 952 905 94.92      
5 A1 922 876 1.10      
6 A1 888 843 208.01      
7 A1 574 545 10.71      
8 A1 373 355 0.49      
9 A1 103 98 1.68      
10 A2 2185 2076 0.00      
11 A2 941 894 0.00      
12 A2 721 685 0.00      
13 A2 432 410 0.00      
14 A2 77 73 0.00      
15 B1 2191 2082 380.64      
16 B1 2171 2063 24.34      
17 B1 945 898 95.37      
18 B1 604 574 10.97      
19 B1 317 301 26.35      
20 B1 92 87 0.05      
21 B2 2189 2080 105.96      
22 B2 2165 2057 143.98      
23 B2 944 897 39.06      
24 B2 875 832 341.46      
25 B2 735 698 349.49      
26 B2 463 440 18.39      
27 B2 442 420 12.01      

Unscaled Zero Point Vibrational Energy (zpe) 14407.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 13688.9 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=FULL/6-31G
ABC
0.30345 0.06300 0.05527

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.901
Si2 0.000 1.988 -0.424
Si3 0.000 -1.988 -0.424
H4 1.223 0.000 1.790
H5 -1.223 0.000 1.790
H6 0.000 3.215 0.453
H7 0.000 -3.215 0.453
H8 1.224 2.021 -1.306
H9 -1.224 2.021 -1.306
H10 -1.224 -2.021 -1.306
H11 1.224 -2.021 -1.306

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.38942.38941.51161.51163.24563.24563.23253.23253.23253.2325
Si22.38943.97683.21703.21701.50785.27641.50861.50864.28354.2835
Si32.38943.97683.21703.21705.27641.50784.28354.28351.50861.5086
H41.51163.21703.21702.44543.68983.68983.69644.43274.43273.6964
H51.51163.21703.21702.44543.68983.68984.43273.69643.69644.4327
H63.24561.50785.27643.68983.68986.42922.45282.45285.65695.6569
H73.24565.27641.50783.68983.68986.42925.65695.65692.45282.4528
H83.23251.50864.28353.69644.43272.45285.65692.44784.72504.0415
H93.23251.50864.28354.43273.69642.45285.65692.44784.04154.7250
H103.23254.28351.50864.43273.69645.65692.45284.72504.04152.4478
H113.23254.28351.50863.69644.43275.65692.45284.04154.72502.4478

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.738 S1 S2 H8 109.989
S1 S2 H9 109.989 S1 S3 H7 110.738
S1 S3 H10 109.989 S1 S3 H11 109.989
S2 S1 S3 112.647 S2 S1 H4 109.029
S2 S1 H5 109.029 S3 S1 H4 109.029
S3 S1 H5 109.029 H4 S1 H5 107.972
H6 S2 H8 108.816 H6 S2 H9 108.816
H7 S3 H10 108.816 H7 S3 H11 108.816
H8 S2 H9 108.444 H10 S3 H11 108.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability