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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-871.853303
Energy at 298.15K-871.860955
HF Energy-871.436586
Nuclear repulsion energy191.441797
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/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 2164        
2 A1 2234 2152        
3 A1 2217 2136        
4 A1 957 922        
5 A1 934 899        
6 A1 897 864        
7 A1 567 546        
8 A1 389 375        
9 A1 96 93        
10 A2 2243 2160        
11 A2 949 914        
12 A2 710 684        
13 A2 421 406        
14 A2 90 86        
15 B1 2247 2165        
16 B1 2228 2146        
17 B1 953 918        
18 B1 597 575        
19 B1 314 302        
20 B1 102 99        
21 B2 2246 2163        
22 B2 2230 2148        
23 B2 950 915        
24 B2 884 851        
25 B2 721 694        
26 B2 467 450        
27 B2 437 421        

Unscaled Zero Point Vibrational Energy (zpe) 14663.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 14123.5 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 CCSD(T)=FULL/cc-pVDZ
ABC
0.30019 0.06588 0.05728

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 0.409
H7 0.000 -3.180 0.409
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
Si12.36142.36141.49671.49673.22003.22003.19363.19363.19363.1936
Si22.36143.88583.19073.19071.49365.19091.49411.49414.17394.1739
Si32.36143.88583.19073.19075.19091.49364.17394.17391.49411.4941
H41.49673.19073.19072.42013.67403.67403.66204.39044.39043.6620
H51.49673.19073.19072.42013.67403.67404.39043.66203.66204.3904
H63.22001.49365.19093.67403.67406.36022.42842.42845.54615.5461
H73.22005.19091.49363.67403.67406.36025.54615.54612.42842.4284
H83.19361.49414.17393.66204.39042.42845.54612.42374.59943.9090
H93.19361.49414.17394.39043.66202.42845.54612.42373.90904.5994
H103.19364.17391.49414.39043.66205.54612.42844.59943.90902.4237
H113.19364.17391.49413.66204.39045.54612.42843.90904.59942.4237

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.288 S1 S2 H8 109.804
S1 S2 H9 109.804 S1 S3 H7 111.288
S1 S3 H10 109.804 S1 S3 H11 109.804
S2 S1 S3 110.727 S2 S1 H4 109.542
S2 S1 H5 109.542 S3 S1 H4 109.542
S3 S1 H5 109.542 H4 S1 H5 107.894
H6 S2 H8 108.740 H6 S2 H9 108.740
H7 S3 H10 108.740 H7 S3 H11 108.740
H8 S2 H9 108.404 H10 S3 H11 108.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability