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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-871.832362
Energy at 298.15K-871.839988
HF Energy-871.436645
Nuclear repulsion energy190.976823
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 QCISD(T)/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 2234 2129        
2 A1 2222 2118        
3 A1 2204 2100        
4 A1 956 911        
5 A1 933 889        
6 A1 896 854        
7 A1 566 539        
8 A1 386 368        
9 A1 96 92        
10 A2 2230 2125        
11 A2 948 904        
12 A2 710 676        
13 A2 422 402        
14 A2 84 80        
15 B1 2234 2130        
16 B1 2214 2110        
17 B1 952 907        
18 B1 597 569        
19 B1 314 299        
20 B1 97 93        
21 B2 2233 2128        
22 B2 2218 2114        
23 B2 949 905        
24 B2 883 841        
25 B2 721 687        
26 B2 466 444        
27 B2 436 416        

Unscaled Zero Point Vibrational Energy (zpe) 14599.2 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13914.5 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 QCISD(T)/cc-pVDZ
ABC
0.30088 0.06528 0.05686

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.912
Si2 0.000 1.952 -0.428
Si3 0.000 -1.952 -0.428
H4 1.211 0.000 1.793
H5 -1.211 0.000 1.793
H6 0.000 3.185 0.416
H7 0.000 -3.185 0.416
H8 1.213 1.969 -1.301
H9 -1.213 1.969 -1.301
H10 -1.213 -1.969 -1.301
H11 1.213 -1.969 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36772.36771.49741.49743.22383.22383.20063.20063.20063.2006
Si22.36773.90463.19523.19521.49405.20651.49451.49454.19614.1961
Si32.36773.90463.19523.19525.20651.49404.19614.19611.49451.4945
H41.49743.19523.19522.42123.67553.67553.66764.39584.39583.6676
H51.49743.19523.19522.42123.67553.67554.39583.66763.66764.3958
H63.22381.49405.20653.67553.67556.37082.42882.42885.56635.5663
H73.22385.20651.49403.67553.67556.37085.56635.56632.42882.4288
H83.20061.49454.19613.66764.39582.42885.56632.42514.62433.9374
H93.20061.49454.19614.39583.66762.42885.56632.42513.93744.6243
H103.20064.19611.49454.39583.66765.56632.42884.62433.93742.4251
H113.20064.19611.49453.66764.39585.56632.42883.93744.62432.4251

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.170 S1 S2 H8 109.861
S1 S2 H9 109.861 S1 S3 H7 111.170
S1 S3 H10 109.861 S1 S3 H11 109.861
S2 S1 S3 111.088 S2 S1 H4 109.451
S2 S1 H5 109.451 S3 S1 H4 109.451
S3 S1 H5 109.451 H4 S1 H5 107.889
H6 S2 H8 108.719 H6 S2 H9 108.719
H7 S3 H10 108.719 H7 S3 H11 108.719
H8 S2 H9 108.452 H10 S3 H11 108.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability