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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-871.853183
Energy at 298.15K-871.860993
HF Energy-871.459830
Nuclear repulsion energy192.624574
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 CCSD(T)/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 2274 2194        
2 A1 2265 2185        
3 A1 2243 2164        
4 A1 979 944        
5 A1 957 924        
6 A1 923 890        
7 A1 590 569        
8 A1 394 380        
9 A1 101 97        
10 A2 2269 2189        
11 A2 969 935        
12 A2 731 705        
13 A2 443 427        
14 A2 82 79        
15 B1 2273 2193        
16 B1 2251 2171        
17 B1 973 938        
18 B1 620 598        
19 B1 334 323        
20 B1 104 100        
21 B2 2273 2193        
22 B2 2261 2181        
23 B2 970 936        
24 B2 917 885        
25 B2 755 728        
26 B2 476 459        
27 B2 455 439        

Unscaled Zero Point Vibrational Energy (zpe) 14940.0 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 14412.6 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 CCSD(T)/6-311G**
ABC
0.31225 0.06584 0.05762

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.890
Si2 0.000 1.945 -0.419
Si3 0.000 -1.945 -0.419
H4 1.200 0.000 1.764
H5 -1.200 0.000 1.764
H6 0.000 3.156 0.434
H7 0.000 -3.156 0.434
H8 1.202 1.972 -1.284
H9 -1.202 1.972 -1.284
H10 -1.202 -1.972 -1.284
H11 1.202 -1.972 -1.284

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34382.34381.48471.48473.18833.18833.17203.17203.17203.1720
Si22.34383.88903.16003.16001.48095.17081.48171.48174.18734.1873
Si32.34383.88903.16003.16005.17081.48094.18734.18731.48171.4817
H41.48473.16003.16002.40013.62873.62873.63084.35354.35353.6308
H51.48473.16003.16002.40013.62873.62874.35353.63083.63084.3535
H63.18831.48095.17083.62873.62876.31102.40802.40805.53975.5397
H73.18835.17081.48093.62873.62876.31105.53975.53972.40802.4080
H83.17201.48174.18733.63084.35352.40805.53972.40434.61903.9439
H93.17201.48174.18734.35353.63082.40805.53972.40433.94394.6190
H103.17204.18731.48174.35353.63085.53972.40804.61903.94392.4043
H113.17204.18731.48173.63084.35355.53972.40803.94394.61902.4043

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.919 S1 S2 H8 109.974
S1 S2 H9 109.974 S1 S3 H7 110.919
S1 S3 H10 109.974 S1 S3 H11 109.974
S2 S1 S3 112.124 S2 S1 H4 109.192
S2 S1 H5 109.192 S3 S1 H4 109.192
S3 S1 H5 109.192 H4 S1 H5 107.854
H6 S2 H8 108.735 H6 S2 H9 108.735
H7 S3 H10 108.735 H7 S3 H11 108.735
H8 S2 H9 108.450 H10 S3 H11 108.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability