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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-871.836947
Energy at 298.15K-871.844739
HF Energy-871.451754
Nuclear repulsion energy191.807271
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/TZVP
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 2268 2150 148.47      
2 A1 2258 2141 20.69      
3 A1 2239 2122 83.24      
4 A1 974 923 85.62      
5 A1 952 902 12.35      
6 A1 916 868 213.41      
7 A1 585 555 9.57      
8 A1 394 374 0.84      
9 A1 101 96 1.85      
10 A2 2264 2146 0.00      
11 A2 963 913 0.00      
12 A2 731 693 0.00      
13 A2 440 417 0.00      
14 A2 86 81 0.00      
15 B1 2268 2150 265.80      
16 B1 2247 2131 28.45      
17 B1 967 917 92.19      
18 B1 617 585 12.31      
19 B1 331 314 28.39      
20 B1 104 98 0.10      
21 B2 2266 2148 86.58      
22 B2 2253 2136 102.62      
23 B2 965 915 37.50      
24 B2 906 859 348.99      
25 B2 747 708 342.43      
26 B2 476 451 11.63      
27 B2 453 430 21.05      

Unscaled Zero Point Vibrational Energy (zpe) 14884.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 14110.5 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/TZVP
ABC
0.30802 0.06533 0.05709

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.898
Si2 0.000 1.953 -0.423
Si3 0.000 -1.953 -0.423
H4 1.202 0.000 1.773
H5 -1.202 0.000 1.773
H6 0.000 3.166 0.431
H7 0.000 -3.166 0.431
H8 1.204 1.978 -1.289
H9 -1.204 1.978 -1.289
H10 -1.204 -1.978 -1.289
H11 1.204 -1.978 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35752.35751.48641.48643.19983.19983.18503.18503.18503.1850
Si22.35753.90523.17443.17441.48315.18881.48371.48374.20084.2008
Si32.35753.90523.17443.17445.18881.48314.20084.20081.48371.4837
H41.48643.17443.17442.40423.64223.64223.64444.36734.36733.6444
H51.48643.17443.17442.40423.64223.64224.36733.64443.64444.3673
H63.19981.48315.18883.64223.64226.33102.41232.41235.55505.5550
H73.19985.18881.48313.64223.64226.33105.55505.55502.41232.4123
H83.18501.48374.20083.64444.36732.41235.55502.40884.63083.9550
H93.18501.48374.20084.36733.64442.41235.55502.40883.95504.6308
H103.18504.20081.48374.36733.64445.55502.41234.63083.95502.4088
H113.18504.20081.48373.64444.36735.55502.41233.95504.63082.4088

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.785 S1 S2 H8 109.937
S1 S2 H9 109.937 S1 S3 H7 110.785
S1 S3 H10 109.937 S1 S3 H11 109.937
S2 S1 S3 111.842 S2 S1 H4 109.243
S2 S1 H5 109.243 S3 S1 H4 109.243
S3 S1 H5 109.243 H4 S1 H5 107.947
H6 S2 H8 108.797 H6 S2 H9 108.797
H7 S3 H10 108.797 H7 S3 H11 108.797
H8 S2 H9 108.539 H10 S3 H11 108.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability