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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-871.442399
Energy at 298.15K-871.449976
HF Energy-871.264717
Nuclear repulsion energy189.527191
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/SDD
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 2222 2145 137.80      
2 A1 2213 2137 4.57      
3 A1 2197 2121 72.94      
4 A1 970 936 94.13      
5 A1 937 904 0.05      
6 A1 898 867 210.16      
7 A1 577 557 10.38      
8 A1 358 346 0.23      
9 A1 104 100 1.46      
10 A2 2220 2143 0.00      
11 A2 960 927 0.00      
12 A2 730 705 0.00      
13 A2 442 426 0.00      
14 A2 75 73 0.00      
15 B1 2225 2148 224.47      
16 B1 2210 2133 10.07      
17 B1 964 931 94.89      
18 B1 608 587 11.43      
19 B1 312 301 22.79      
20 B1 89 86 0.02      
21 B2 2222 2144 52.08      
22 B2 2208 2131 121.88      
23 B2 963 930 38.48      
24 B2 886 855 359.29      
25 B2 731 705 323.41      
26 B2 460 444 26.32      
27 B2 426 411 1.72      

Unscaled Zero Point Vibrational Energy (zpe) 14602.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 14096.1 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 MP2/SDD
ABC
0.29945 0.06376 0.05567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.978 -0.430
Si3 0.000 -1.978 -0.430
H4 1.216 0.000 1.789
H5 -1.216 0.000 1.789
H6 0.000 3.200 0.431
H7 0.000 -3.200 0.431
H8 1.216 1.989 -1.301
H9 -1.216 1.989 -1.301
H10 -1.216 -1.989 -1.301
H11 1.216 -1.989 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.39112.39111.49781.49783.23663.23663.21563.21563.21563.2156
Si22.39113.95543.21113.21111.49565.24931.49581.49584.23924.2392
Si32.39113.95543.21113.21115.24931.49564.23924.23921.49581.4958
H41.49783.21113.21112.43223.68293.68293.67414.40624.40623.6741
H51.49783.21113.21112.43223.68293.68294.40623.67413.67414.4062
H63.23661.49565.24933.68293.68296.40092.43862.43865.60425.6042
H73.23665.24931.49563.68293.68296.40095.60425.60422.43862.4386
H83.21561.49584.23923.67414.40622.43865.60422.43224.66233.9777
H93.21561.49584.23924.40623.67412.43865.60422.43223.97774.6623
H103.21564.23921.49584.40623.67415.60422.43864.66233.97772.4322
H113.21564.23921.49583.67414.40625.60422.43863.97774.66232.4322

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.644 S1 S2 H8 109.475
S1 S2 H9 109.475 S1 S3 H7 110.644
S1 S3 H10 109.475 S1 S3 H11 109.475
S2 S1 S3 111.604 S2 S1 H4 109.155
S2 S1 H5 109.155 S3 S1 H4 109.155
S3 S1 H5 109.155 H4 S1 H5 108.565
H6 S2 H8 109.218 H6 S2 H9 109.218
H7 S3 H10 109.218 H7 S3 H11 109.218
H8 S2 H9 108.779 H10 S3 H11 108.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability