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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CID/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pCVTZ
 hartrees
Energy at 0K-871.877931
Energy at 298.15K-871.885819
HF Energy-871.488811
Nuclear repulsion energy192.613909
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 CID/cc-pCVTZ
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 2298 2298 130.71      
2 A1 2293 2293 51.33      
3 A1 2271 2271 79.41      
4 A1 1002 1002 80.71      
5 A1 980 980 10.70      
6 A1 943 943 216.70      
7 A1 593 593 7.85      
8 A1 399 399 0.67      
9 A1 99 99 1.63      
10 A2 2292 2292 0.00      
11 A2 993 993 0.00      
12 A2 739 739 0.00      
13 A2 437 437 0.00      
14 A2 89 89 0.00      
15 B1 2298 2298 279.94      
16 B1 2276 2276 25.35      
17 B1 996 996 91.14      
18 B1 625 625 10.55      
19 B1 332 332 24.38      
20 B1 104 104 0.08      
21 B2 2296 2296 118.41      
22 B2 2288 2288 81.66      
23 B2 993 993 40.01      
24 B2 933 933 360.20      
25 B2 761 761 319.82      
26 B2 480 480 10.86      
27 B2 455 455 19.80      

Unscaled Zero Point Vibrational Energy (zpe) 15131.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15131.7 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 CID/cc-pCVTZ
ABC
0.30807 0.06609 0.05764

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.901
Si2 0.000 1.941 -0.423
Si3 0.000 -1.941 -0.423
H4 1.196 0.000 1.771
H5 -1.196 0.000 1.771
H6 0.000 3.154 0.418
H7 0.000 -3.154 0.418
H8 1.198 1.964 -1.285
H9 -1.198 1.964 -1.285
H10 -1.198 -1.964 -1.285
H11 1.198 -1.964 -1.285

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34962.34961.47891.47893.19063.19063.17373.17373.17373.1737
Si22.34963.88213.16433.16431.47575.16381.47631.47634.17464.1746
Si32.34963.88213.16433.16435.16381.47574.17464.17461.47631.4763
H41.47893.16433.16432.39133.63443.63443.63334.35094.35093.6333
H51.47893.16433.16432.39133.63443.63444.35093.63333.63334.3509
H63.19061.47575.16383.63443.63446.30772.39822.39825.52515.5251
H73.19065.16381.47573.63443.63446.30775.52515.52512.39822.3982
H83.17371.47634.17463.63334.35092.39825.52512.39604.60093.9278
H93.17371.47634.17464.35093.63332.39825.52512.39603.92784.6009
H103.17374.17461.47634.35093.63335.52512.39824.60093.92782.3960
H113.17374.17461.47633.63334.35095.52512.39823.92784.60092.3960

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.972 S1 S2 H8 109.995
S1 S2 H9 109.995 S1 S3 H7 110.972
S1 S3 H10 109.995 S1 S3 H11 109.995
S2 S1 S3 111.405 S2 S1 H4 109.369
S2 S1 H5 109.369 S3 S1 H4 109.369
S3 S1 H5 109.369 H4 S1 H5 107.891
H6 S2 H8 108.668 H6 S2 H9 108.668
H7 S3 H10 108.668 H7 S3 H11 108.668
H8 S2 H9 108.485 H10 S3 H11 108.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability