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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-871.714011
Energy at 298.15K-871.721888
HF Energy-871.442817
Nuclear repulsion energy192.561645
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 CISD/6-311G*
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 2262 2093 100.34      
2 A1 2259 2091 83.33      
3 A1 2234 2067 85.37      
4 A1 986 913 76.64      
5 A1 966 894 32.23      
6 A1 933 863 212.61      
7 A1 602 557 10.69      
8 A1 401 371 0.96      
9 A1 104 96 1.99      
10 A2 2257 2088 0.00      
11 A2 976 903 0.00      
12 A2 746 690 0.00      
13 A2 451 417 0.00      
14 A2 85 79 0.00      
15 B1 2262 2093 280.94      
16 B1 2239 2072 33.85      
17 B1 980 906 95.96      
18 B1 633 585 13.80      
19 B1 343 317 31.11      
20 B1 105 97 0.12      
21 B2 2260 2091 115.53      
22 B2 2253 2085 82.95      
23 B2 977 904 35.30      
24 B2 927 858 357.94      
25 B2 769 712 350.50      
26 B2 484 448 15.44      
27 B2 466 431 18.82      

Unscaled Zero Point Vibrational Energy (zpe) 14979.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 13860.4 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 CISD/6-311G*
ABC
0.31185 0.06586 0.05763

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.890
Si2 0.000 1.944 -0.419
Si3 0.000 -1.944 -0.419
H4 1.202 0.000 1.766
H5 -1.202 0.000 1.766
H6 0.000 3.155 0.438
H7 0.000 -3.155 0.438
H8 1.204 1.975 -1.286
H9 -1.204 1.975 -1.286
H10 -1.204 -1.975 -1.286
H11 1.204 -1.975 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34322.34321.48721.48723.18773.18773.17573.17573.17573.1757
Si22.34323.88753.16173.16171.48385.17061.48431.48434.19034.1903
Si32.34323.88753.16173.16175.17061.48384.19034.19031.48431.4843
H41.48723.16173.16172.40323.62853.62853.63564.35944.35943.6356
H51.48723.16173.16172.40323.62853.62854.35943.63563.63564.3594
H63.18771.48385.17063.62853.62856.31092.41132.41135.54465.5446
H73.18775.17061.48383.62853.62856.31095.54465.54462.41132.4113
H83.17571.48434.19033.63564.35942.41135.54462.40824.62623.9500
H93.17571.48434.19034.35943.63562.41135.54462.40823.95004.6262
H103.17574.19031.48434.35943.63565.54462.41134.62623.95002.4082
H113.17574.19031.48433.63564.35945.54462.41133.95004.62622.4082

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.799 S1 S2 H8 110.109
S1 S2 H9 110.109 S1 S3 H7 110.799
S1 S3 H10 110.109 S1 S3 H11 110.109
S2 S1 S3 112.100 S2 S1 H4 109.213
S2 S1 H5 109.213 S3 S1 H4 109.213
S3 S1 H5 109.213 H4 S1 H5 107.791
H6 S2 H8 108.667 H6 S2 H9 108.667
H7 S3 H10 108.667 H7 S3 H11 108.667
H8 S2 H9 108.433 H10 S3 H11 108.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability