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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-871.853446
Energy at 298.15K-871.861098
HF Energy-871.436584
Nuclear repulsion energy191.448081
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)=FULL/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 2247 2155        
2 A1 2234 2143        
3 A1 2217 2126        
4 A1 957 918        
5 A1 933 895        
6 A1 896 860        
7 A1 567 544        
8 A1 389 373        
9 A1 96 92        
10 A2 2243 2151        
11 A2 949 910        
12 A2 710 681        
13 A2 421 404        
14 A2 90 86        
15 B1 2247 2155        
16 B1 2228 2136        
17 B1 953 914        
18 B1 597 573        
19 B1 314 301        
20 B1 102 98        
21 B2 2245 2153        
22 B2 2230 2138        
23 B2 950 911        
24 B2 884 847        
25 B2 720 691        
26 B2 467 448        
27 B2 437 419        

Unscaled Zero Point Vibrational Energy (zpe) 14661.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 14060.1 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)=FULL/cc-pVDZ
ABC
0.30018 0.06589 0.05729

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.943 -0.428
Si3 0.000 -1.943 -0.428
H4 1.210 0.000 1.795
H5 -1.210 0.000 1.795
H6 0.000 3.180 0.408
H7 0.000 -3.180 0.408
H8 1.212 1.954 -1.302
H9 -1.212 1.954 -1.302
H10 -1.212 -1.954 -1.302
H11 1.212 -1.954 -1.302

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36132.36131.49671.49673.21993.21993.19363.19363.19363.1936
Si22.36133.88553.19073.19071.49365.19071.49411.49414.17374.1737
Si32.36133.88553.19073.19075.19071.49364.17374.17371.49411.4941
H41.49673.19073.19072.42003.67403.67403.66204.39044.39043.6620
H51.49673.19073.19072.42003.67403.67404.39043.66203.66204.3904
H63.21991.49365.19073.67403.67406.36002.42842.42845.54595.5459
H73.21995.19071.49363.67403.67406.36005.54595.54592.42842.4284
H83.19361.49414.17373.66204.39042.42845.54592.42364.59913.9087
H93.19361.49414.17374.39043.66202.42845.54592.42363.90874.5991
H103.19364.17371.49414.39043.66205.54592.42844.59913.90872.4236
H113.19364.17371.49413.66204.39045.54592.42843.90874.59912.4236

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.290 S1 S2 H8 109.805
S1 S2 H9 109.805 S1 S3 H7 111.290
S1 S3 H10 109.805 S1 S3 H11 109.805
S2 S1 S3 110.722 S2 S1 H4 109.544
S2 S1 H5 109.544 S3 S1 H4 109.544
S3 S1 H5 109.544 H4 S1 H5 107.891
H6 S2 H8 108.738 H6 S2 H9 108.738
H7 S3 H10 108.738 H7 S3 H11 108.738
H8 S2 H9 108.403 H10 S3 H11 108.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability