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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-872.063082
Energy at 298.15K-872.070928
HF Energy-871.442707
Nuclear repulsion energy193.031894
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/6-311G*
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 2269 2149 143.77      
2 A1 2262 2142 27.41      
3 A1 2238 2119 77.95      
4 A1 984 932 78.76      
5 A1 961 910 21.63      
6 A1 926 877 212.15      
7 A1 598 566 9.43      
8 A1 401 380 0.84      
9 A1 102 96 1.84      
10 A2 2265 2145 0.00      
11 A2 974 923 0.00      
12 A2 742 703 0.00      
13 A2 446 422 0.00      
14 A2 86 81 0.00      
15 B1 2269 2149 260.54      
16 B1 2245 2126 33.29      
17 B1 978 927 92.48      
18 B1 628 595 13.39      
19 B1 337 319 28.57      
20 B1 108 102 0.13      
21 B2 2267 2147 95.24      
22 B2 2257 2138 93.42      
23 B2 975 924 37.72      
24 B2 919 871 352.90      
25 B2 759 719 330.34      
26 B2 482 457 11.42      
27 B2 460 436 20.78      

Unscaled Zero Point Vibrational Energy (zpe) 14968.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14176.7 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/6-311G*
ABC
0.31018 0.06654 0.05810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.894
Si2 0.000 1.933 -0.420
Si3 0.000 -1.933 -0.420
H4 1.202 0.000 1.769
H5 -1.202 0.000 1.769
H6 0.000 3.150 0.427
H7 0.000 -3.150 0.427
H8 1.204 1.956 -1.287
H9 -1.204 1.956 -1.287
H10 -1.204 -1.956 -1.287
H11 1.204 -1.956 -1.287

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33782.33781.48661.48663.18473.18473.16733.16733.16733.1673
Si22.33783.86673.15823.15821.48315.15381.48351.48354.16274.1627
Si32.33783.86673.15823.15825.15381.48314.16274.16271.48351.4835
H41.48663.15823.15822.40483.62893.62893.62764.35324.35323.6276
H51.48663.15823.15822.40483.62893.62894.35323.62763.62764.3532
H63.18471.48315.15383.62893.62896.30062.41112.41115.51935.5193
H73.18475.15381.48313.62893.62896.30065.51935.51932.41112.4111
H83.16731.48354.16273.62764.35322.41115.51932.40814.59403.9123
H93.16731.48354.16274.35323.62762.41115.51932.40813.91234.5940
H103.16734.16271.48354.35323.62765.51932.41114.59403.91232.4081
H113.16734.16271.48353.62764.35325.51932.41113.91234.59402.4081

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.934 S1 S2 H8 109.941
S1 S2 H9 109.941 S1 S3 H7 110.934
S1 S3 H10 109.941 S1 S3 H11 109.941
S2 S1 S3 111.579 S2 S1 H4 109.308
S2 S1 H5 109.308 S3 S1 H4 109.308
S3 S1 H5 109.308 H4 S1 H5 107.959
H6 S2 H8 108.732 H6 S2 H9 108.732
H7 S3 H10 108.732 H7 S3 H11 108.732
H8 S2 H9 108.508 H10 S3 H11 108.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability