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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-871.798896
Energy at 298.15K-871.806526
HF Energy-871.440259
Nuclear repulsion energy192.177144
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 MP2=FULL/daug-cc-pVDZ
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 2273 2273 118.76      
2 A1 2258 2258 34.75      
3 A1 2240 2240 73.11      
4 A1 966 966 71.99      
5 A1 941 941 0.01      
6 A1 897 897 213.97      
7 A1 571 571 5.74      
8 A1 393 393 0.48      
9 A1 89 89 1.41      
10 A2 2267 2267 0.00      
11 A2 963 963 0.00      
12 A2 714 714 0.00      
13 A2 414 414 0.00      
14 A2 71 71 0.00      
15 B1 2274 2274 257.01      
16 B1 2254 2254 13.89      
17 B1 968 968 79.41      
18 B1 601 601 9.83      
19 B1 310 310 21.37      
20 B1 102 102 0.06      
21 B2 2272 2272 103.11      
22 B2 2254 2254 83.18      
23 B2 959 959 44.72      
24 B2 884 884 326.57      
25 B2 713 713 276.97      
26 B2 464 464 9.86      
27 B2 432 432 18.77      

Unscaled Zero Point Vibrational Energy (zpe) 14771.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14771.6 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 MP2=FULL/daug-cc-pVDZ
ABC
0.29207 0.06744 0.05813

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.936
Si2 0.000 1.920 -0.437
Si3 0.000 -1.920 -0.437
H4 1.211 0.000 1.805
H5 -1.211 0.000 1.805
H6 0.000 3.170 0.370
H7 0.000 -3.170 0.370
H8 1.209 1.904 -1.305
H9 -1.209 1.904 -1.305
H10 -1.209 -1.904 -1.305
H11 1.209 -1.904 -1.305

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36002.36001.49081.49083.22023.22023.17963.17963.17963.1796
Si22.36003.83963.19013.19011.48765.15331.48851.48854.10364.1036
Si32.36003.83963.19013.19015.15331.48764.10364.10361.48851.4885
H41.49083.19013.19012.42303.68453.68453.64654.37664.37663.6465
H51.49083.19013.19012.42303.68453.68454.37663.64653.64654.3766
H63.22021.48765.15333.68453.68456.34002.42232.42235.47865.4786
H73.22025.15331.48763.68453.68456.34005.47865.47862.42232.4223
H83.17961.48854.10363.64654.37662.42235.47862.41754.51123.8088
H93.17961.48854.10364.37663.64652.42235.47862.41753.80884.5112
H103.17964.10361.48854.37663.64655.47862.42234.51123.80882.4175
H113.17964.10361.48853.64654.37665.47862.42233.80884.51122.4175

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.618 S1 S2 H8 109.323
S1 S2 H9 109.323 S1 S3 H7 111.618
S1 S3 H10 109.323 S1 S3 H11 109.323
S2 S1 S3 108.877 S2 S1 H4 109.811
S2 S1 H5 109.811 S3 S1 H4 109.811
S3 S1 H5 109.811 H4 S1 H5 108.712
H6 S2 H8 108.962 H6 S2 H9 108.962
H7 S3 H10 108.962 H7 S3 H11 108.962
H8 S2 H9 108.600 H10 S3 H11 108.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability