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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-871.682555
Energy at 298.15K-871.690243
HF Energy-871.385679
Nuclear repulsion energy192.196625
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/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 2267 2146 167.30      
2 A1 2252 2131 19.55      
3 A1 2233 2113 94.31      
4 A1 966 914 73.70      
5 A1 943 893 11.10      
6 A1 911 862 190.45      
7 A1 584 553 8.21      
8 A1 403 381 0.83      
9 A1 101 96 1.60      
10 A2 2263 2142 0.00      
11 A2 955 904 0.00      
12 A2 727 689 0.00      
13 A2 431 408 0.00      
14 A2 75 71 0.00      
15 B1 2267 2146 293.38      
16 B1 2245 2125 36.32      
17 B1 959 907 83.59      
18 B1 617 584 10.02      
19 B1 322 305 22.91      
20 B1 97 92 0.05      
21 B2 2265 2144 89.22      
22 B2 2247 2127 118.54      
23 B2 957 906 33.90      
24 B2 902 853 314.33      
25 B2 751 710 319.03      
26 B2 485 459 4.10      
27 B2 452 428 23.72      

Unscaled Zero Point Vibrational Energy (zpe) 14836.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 14042.9 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 CCD/6-31G*
ABC
0.31095 0.06574 0.05755

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.889
Si2 0.000 1.945 -0.418
Si3 0.000 -1.945 -0.418
H4 1.207 0.000 1.774
H5 -1.207 0.000 1.774
H6 0.000 3.166 0.441
H7 0.000 -3.166 0.441
H8 1.211 1.977 -1.292
H9 -1.211 1.977 -1.292
H10 -1.211 -1.977 -1.292
H11 1.211 -1.977 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34332.34331.49691.49693.19743.19743.18353.18353.18353.1835
Si22.34333.88953.16943.16941.49325.18241.49381.49384.19684.1968
Si32.34333.88953.16943.16945.18241.49324.19684.19681.49381.4938
H41.49693.16943.16942.41453.64103.64103.64864.37724.37723.6486
H51.49693.16943.16942.41453.64103.64104.37723.64863.64864.3772
H63.19741.49325.18243.64103.64106.33182.42572.42575.56095.5609
H73.19745.18241.49323.64103.64106.33185.56095.56092.42572.4257
H83.18351.49384.19683.64864.37722.42575.56092.42184.63733.9546
H93.18351.49384.19684.37723.64862.42575.56092.42183.95464.6373
H103.18354.19681.49384.37723.64865.56092.42574.63733.95462.4218
H113.18354.19681.49383.64864.37725.56092.42573.95464.63732.4218

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.956 S1 S2 H8 110.155
S1 S2 H9 110.155 S1 S3 H7 110.956
S1 S3 H10 110.155 S1 S3 H11 110.155
S2 S1 S3 112.180 S2 S1 H4 109.258
S2 S1 H5 109.258 S3 S1 H4 109.258
S3 S1 H5 109.258 H4 S1 H5 107.516
H6 S2 H8 108.598 H6 S2 H9 108.598
H7 S3 H10 108.598 H7 S3 H11 108.598
H8 S2 H9 108.312 H10 S3 H11 108.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability