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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-871.879820
Energy at 298.15K-871.887334
HF Energy-871.439523
Nuclear repulsion energy191.540708
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)=FULL/aug-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 2233 2169        
2 A1 2220 2156        
3 A1 2200 2136        
4 A1 947 920        
5 A1 925 898        
6 A1 884 859        
7 A1 561 545        
8 A1 386 375        
9 A1 90 88        
10 A2 2229 2165        
11 A2 943 916        
12 A2 700 680        
13 A2 412 400        
14 A2 69 67        
15 B1 2234 2170        
16 B1 2210 2147        
17 B1 947 920        
18 B1 591 574        
19 B1 297 288        
20 B1 92 89        
21 B2 2231 2167        
22 B2 2216 2152        
23 B2 940 913        
24 B2 872 847        
25 B2 705 685        
26 B2 457 444        
27 B2 425 413        

Unscaled Zero Point Vibrational Energy (zpe) 14506.8 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 14089.0 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)=FULL/aug-cc-pVDZ
ABC
0.29171 0.06684 0.05769

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.935
Si2 0.000 1.929 -0.437
Si3 0.000 -1.929 -0.437
H4 1.214 0.000 1.809
H5 -1.214 0.000 1.809
H6 0.000 3.181 0.376
H7 0.000 -3.181 0.376
H8 1.212 1.919 -1.309
H9 -1.212 1.919 -1.309
H10 -1.212 -1.919 -1.309
H11 1.212 -1.919 -1.309

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36642.36641.49601.49603.22953.22953.19123.19123.19123.1912
Si22.36643.85703.19953.19951.49285.17351.49341.49344.12674.1267
Si32.36643.85703.19953.19955.17351.49284.12674.12671.49341.4934
H41.49603.19953.19952.42753.69403.69403.66124.39204.39203.6612
H51.49603.19953.19952.42753.69403.69404.39203.66123.66124.3920
H63.22951.49285.17353.69403.69406.36152.42922.42925.50555.5055
H73.22955.17351.49283.69403.69406.36155.50555.50552.42922.4292
H83.19121.49344.12673.66124.39202.42925.50552.42434.53883.8371
H93.19121.49344.12674.39203.66122.42925.50552.42433.83714.5388
H103.19124.12671.49344.39203.66125.50552.42924.53883.83712.4243
H113.19124.12671.49343.66124.39205.50552.42923.83714.53882.4243

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.605 S1 S2 H8 109.454
S1 S2 H9 109.454 S1 S3 H7 111.605
S1 S3 H10 109.454 S1 S3 H11 109.454
S2 S1 S3 109.164 S2 S1 H4 109.805
S2 S1 H5 109.805 S3 S1 H4 109.805
S3 S1 H5 109.805 H4 S1 H5 108.446
H6 S2 H8 108.875 H6 S2 H9 108.875
H7 S3 H10 108.875 H7 S3 H11 108.875
H8 S2 H9 108.520 H10 S3 H11 108.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability