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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-867.341309
Energy at 298.15K-867.349194
HF Energy-867.073258
Nuclear repulsion energy193.814134
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/3-21G*
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 2332 2179 147.07      
2 A1 2325 2173 11.14      
3 A1 2304 2153 80.08      
4 A1 994 928 74.87      
5 A1 972 909 14.47      
6 A1 939 877 210.35      
7 A1 603 564 8.77      
8 A1 417 390 0.72      
9 A1 105 98 1.59      
10 A2 2329 2176 0.00      
11 A2 984 920 0.00      
12 A2 755 705 0.00      
13 A2 450 421 0.00      
14 A2 84 78 0.00      
15 B1 2333 2180 242.78      
16 B1 2313 2161 25.81      
17 B1 988 923 91.05      
18 B1 632 591 11.62      
19 B1 328 307 22.49      
20 B1 103 96 0.02      
21 B2 2330 2178 69.63      
22 B2 2319 2167 115.78      
23 B2 986 921 37.43      
24 B2 931 870 343.24      
25 B2 768 718 294.55      
26 B2 497 465 6.03      
27 B2 467 437 22.38      

Unscaled Zero Point Vibrational Energy (zpe) 15293.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14290.2 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/3-21G*
ABC
0.30780 0.06772 0.05890

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.900
Si2 0.000 1.915 -0.422
Si3 0.000 -1.915 -0.422
H4 1.203 0.000 1.775
H5 -1.203 0.000 1.775
H6 0.000 3.144 0.411
H7 0.000 -3.144 0.411
H8 1.203 1.928 -1.291
H9 -1.203 1.928 -1.291
H10 -1.203 -1.928 -1.291
H11 1.203 -1.928 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.32712.32711.48731.48733.18183.18183.15683.15683.15683.1568
Si22.32713.83073.15283.15281.48445.12751.48461.48464.11994.1199
Si32.32713.83073.15283.15285.12751.48444.11994.11991.48461.4846
H41.48733.15283.15282.40553.63193.63193.62174.34814.34813.6217
H51.48733.15283.15282.40553.63193.63194.34813.62173.62174.3481
H63.18181.48445.12753.63193.63196.28802.41362.41365.48365.4836
H73.18185.12751.48443.63193.63196.28805.48365.48362.41362.4136
H83.15681.48464.11993.62174.34812.41365.48362.40694.54523.8556
H93.15681.48464.11994.34813.62172.41365.48362.40693.85564.5452
H103.15684.11991.48464.34813.62175.48362.41364.54523.85562.4069
H113.15684.11991.48463.62174.34815.48362.41363.85564.54522.4069

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.257 S1 S2 H8 109.844
S1 S2 H9 109.844 S1 S3 H7 111.257
S1 S3 H10 109.844 S1 S3 H11 109.844
S2 S1 S3 110.786 S2 S1 H4 109.519
S2 S1 H5 109.519 S3 S1 H4 109.519
S3 S1 H5 109.519 H4 S1 H5 107.929
H6 S2 H8 108.762 H6 S2 H9 108.762
H7 S3 H10 108.762 H7 S3 H11 108.762
H8 S2 H9 108.309 H10 S3 H11 108.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability