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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-867.026977
Energy at 298.15K-867.034433
HF Energy-866.798193
Nuclear repulsion energy188.925383
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 CCD/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 2150 2091 114.64      
2 A1 2138 2079 3.32      
3 A1 2126 2067 68.93      
4 A1 931 905 74.42      
5 A1 902 877 0.30      
6 A1 864 840 195.52      
7 A1 559 544 9.33      
8 A1 352 342 0.17      
9 A1 101 98 1.29      
10 A2 2147 2088 0.00      
11 A2 924 899 0.00      
12 A2 710 690 0.00      
13 A2 433 421 0.00      
14 A2 79 76 0.00      
15 B1 2152 2093 204.24      
16 B1 2140 2081 1.43      
17 B1 928 902 81.13      
18 B1 586 570 10.65      
19 B1 299 291 19.02      
20 B1 92 89 0.00      
21 B2 2149 2090 53.65      
22 B2 2133 2074 100.04      
23 B2 926 900 36.55      
24 B2 854 830 299.77      
25 B2 706 686 270.43      
26 B2 449 436 24.03      
27 B2 411 399 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 14119.6 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 13728.4 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 CCD/3-21G
ABC
0.28570 0.06470 0.05594

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.945
Si2 0.000 1.961 -0.441
Si3 0.000 -1.961 -0.441
H4 1.231 0.000 1.821
H5 -1.231 0.000 1.821
H6 0.000 3.220 0.391
H7 0.000 -3.220 0.391
H8 1.226 1.946 -1.322
H9 -1.226 1.946 -1.322
H10 -1.226 -1.946 -1.322
H11 1.226 -1.946 -1.322

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.40182.40181.51051.51053.26723.26723.22883.22883.22883.2288
Si22.40183.92293.23713.23711.50885.24781.50911.50914.18864.1886
Si32.40183.92293.23713.23715.24781.50884.18864.18861.50911.5091
H41.51053.23713.23712.46113.73193.73193.69604.43784.43783.6960
H51.51053.23713.23712.46113.73193.73194.43783.69603.69604.4378
H63.26721.50885.24783.73193.73196.43992.46142.46145.57865.5786
H73.26725.24781.50883.73193.73196.43995.57865.57862.46142.4614
H83.22881.50914.18863.69604.43782.46145.57862.45164.59953.8917
H93.22881.50914.18864.43783.69602.46145.57862.45163.89174.5995
H103.22884.18861.50914.43783.69605.57862.46144.59953.89172.4516
H113.22884.18861.50913.69604.43785.57862.46143.89174.59952.4516

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.272 S1 S2 H8 109.157
S1 S2 H9 109.157 S1 S3 H7 111.272
S1 S3 H10 109.157 S1 S3 H11 109.157
S2 S1 S3 109.503 S2 S1 H4 109.554
S2 S1 H5 109.554 S3 S1 H4 109.554
S3 S1 H5 109.554 H4 S1 H5 109.110
H6 S2 H8 109.289 H6 S2 H9 109.289
H7 S3 H10 109.289 H7 S3 H11 109.289
H8 S2 H9 108.633 H10 S3 H11 108.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability