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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/cc-pCVTZ
 hartrees
Energy at 0K-872.899369
Energy at 298.15K-872.907146
HF Energy-871.488604
Nuclear repulsion energy193.301988
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 MP3=FULL/cc-pCVTZ
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 2276 2276 124.75      
2 A1 2266 2266 24.70      
3 A1 2247 2247 70.35      
4 A1 980 980 76.17      
5 A1 955 955 1.91      
6 A1 915 915 201.29      
7 A1 578 578 6.33      
8 A1 397 397 0.57      
9 A1 95 95 1.46      
10 A2 2272 2272 0.00      
11 A2 972 972 0.00      
12 A2 722 722 0.00      
13 A2 426 426 0.00      
14 A2 91 91 0.00      
15 B1 2277 2277 234.84      
16 B1 2256 2256 20.67      
17 B1 976 976 79.73      
18 B1 608 608 9.70      
19 B1 323 323 21.20      
20 B1 105 105 0.08      
21 B2 2275 2275 87.69      
22 B2 2261 2261 87.24      
23 B2 972 972 38.73      
24 B2 903 903 331.21      
25 B2 732 732 291.95      
26 B2 475 475 8.13      
27 B2 444 444 20.37      

Unscaled Zero Point Vibrational Energy (zpe) 14897.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14897.8 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 MP3=FULL/cc-pCVTZ
ABC
0.30581 0.06712 0.05835

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.906
Si2 0.000 1.925 -0.425
Si3 0.000 -1.925 -0.425
H4 1.197 0.000 1.776
H5 -1.197 0.000 1.776
H6 0.000 3.147 0.403
H7 0.000 -3.147 0.403
H8 1.199 1.937 -1.288
H9 -1.199 1.937 -1.288
H10 -1.199 -1.937 -1.288
H11 1.199 -1.937 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34052.34051.47951.47953.18753.18753.16303.16303.16303.1630
Si22.34053.85023.15953.15951.47635.13971.47691.47694.13534.1353
Si32.34053.85023.15953.15955.13971.47634.13534.13531.47691.4769
H41.47953.15953.15952.39373.63663.63663.62514.34504.34503.6251
H51.47953.15953.15952.39373.63663.63664.34503.62513.62514.3450
H63.18751.47635.13973.63663.63666.29502.39972.39975.49115.4911
H73.18755.13971.47633.63663.63666.29505.49115.49112.39972.3997
H83.16301.47694.13533.62514.34502.39975.49112.39714.55653.8750
H93.16301.47694.13534.34503.62512.39975.49112.39713.87504.5565
H103.16304.13531.47694.34503.62515.49112.39974.55653.87502.3971
H113.16304.13531.47693.62514.34505.49112.39973.87504.55652.3971

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.233 S1 S2 H8 109.829
S1 S2 H9 109.829 S1 S3 H7 111.233
S1 S3 H10 109.829 S1 S3 H11 109.829
S2 S1 S3 110.672 S2 S1 H4 109.534
S2 S1 H5 109.534 S3 S1 H4 109.534
S3 S1 H5 109.534 H4 S1 H5 107.988
H6 S2 H8 108.700 H6 S2 H9 108.700
H7 S3 H10 108.700 H7 S3 H11 108.700
H8 S2 H9 108.492 H10 S3 H11 108.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability