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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.877021
Energy at 298.15K-871.884739
HF Energy-871.489703
Nuclear repulsion energy192.983185
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 MP2/cc-pV(T+d)Z
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 2281 2173 125.15      
2 A1 2273 2165 26.30      
3 A1 2252 2145 66.87      
4 A1 983 936 78.87      
5 A1 956 911 1.35      
6 A1 916 873 210.32      
7 A1 578 550 6.16      
8 A1 398 379 0.52      
9 A1 93 89 1.42      
10 A2 2277 2169 0.00      
11 A2 975 929 0.00      
12 A2 721 687 0.00      
13 A2 421 401 0.00      
14 A2 81 78 0.00      
15 B1 2282 2174 235.25      
16 B1 2261 2153 21.22      
17 B1 979 932 84.12      
18 B1 607 578 9.78      
19 B1 316 301 21.27      
20 B1 102 97 0.07      
21 B2 2280 2172 91.75      
22 B2 2268 2161 83.77      
23 B2 975 929 41.78      
24 B2 903 860 347.09      
25 B2 729 695 280.94      
26 B2 473 451 7.87      
27 B2 439 418 20.47      

Unscaled Zero Point Vibrational Energy (zpe) 14909.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 14201.2 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 MP2/cc-pV(T+d)Z
ABC
0.30235 0.06711 0.05822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.925 -0.428
Si3 0.000 -1.925 -0.428
H4 1.199 0.000 1.782
H5 -1.199 0.000 1.782
H6 0.000 3.152 0.395
H7 0.000 -3.152 0.395
H8 1.200 1.930 -1.291
H9 -1.200 1.930 -1.291
H10 -1.200 -1.930 -1.291
H11 1.200 -1.930 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34702.34701.48081.48083.19473.19473.16653.16653.16653.1665
Si22.34703.85083.16733.16731.47745.14401.47801.47804.12934.1293
Si32.34703.85083.16733.16735.14401.47744.12934.12931.47801.4780
H41.48083.16733.16732.39883.64703.64703.62904.35064.35063.6290
H51.48083.16733.16732.39883.64703.64704.35063.62903.62904.3506
H63.19471.47745.14403.64703.64706.30462.40312.40315.48775.4877
H73.19475.14401.47743.64703.64706.30465.48775.48772.40312.4031
H83.16651.47804.12933.62904.35062.40315.48772.40054.54613.8607
H93.16651.47804.12934.35063.62902.40315.48772.40053.86074.5461
H103.16654.12931.47804.35063.62905.48772.40314.54613.86072.4005
H113.16654.12931.47803.62904.35065.48772.40313.86074.54612.4005

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.265 S1 S2 H8 109.659
S1 S2 H9 109.659 S1 S3 H7 111.265
S1 S3 H10 109.659 S1 S3 H11 109.659
S2 S1 S3 110.246 S2 S1 H4 109.594
S2 S1 H5 109.594 S3 S1 H4 109.594
S3 S1 H5 109.594 H4 S1 H5 108.186
H6 S2 H8 108.804 H6 S2 H9 108.804
H7 S3 H10 108.804 H7 S3 H11 108.804
H8 S2 H9 108.597 H10 S3 H11 108.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability