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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-871.716869
Energy at 298.15K-871.724556
HF Energy-871.385595
Nuclear repulsion energy192.522367
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=FULL/6-31G*
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 2261 2147 169.67      
2 A1 2247 2134 20.44      
3 A1 2226 2114 95.53      
4 A1 961 913 69.56      
5 A1 939 892 15.52      
6 A1 908 862 185.76      
7 A1 583 553 8.22      
8 A1 404 384 0.87      
9 A1 102 97 1.61      
10 A2 2256 2143 0.00      
11 A2 950 903 0.00      
12 A2 726 690 0.00      
13 A2 430 409 0.00      
14 A2 78 74 0.00      
15 B1 2260 2147 296.71      
16 B1 2237 2125 39.38      
17 B1 954 906 81.84      
18 B1 615 584 10.06      
19 B1 321 305 22.76      
20 B1 99 94 0.05      
21 B2 2259 2145 91.84      
22 B2 2242 2129 117.23      
23 B2 952 904 32.70      
24 B2 900 855 306.79      
25 B2 749 711 319.67      
26 B2 487 463 3.65      
27 B2 451 428 23.88      

Unscaled Zero Point Vibrational Energy (zpe) 14797.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 14054.7 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 CCSD=FULL/6-31G*
ABC
0.31234 0.06599 0.05778

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.886
Si2 0.000 1.941 -0.417
Si3 0.000 -1.941 -0.417
H4 1.208 0.000 1.771
H5 -1.208 0.000 1.771
H6 0.000 3.162 0.443
H7 0.000 -3.162 0.443
H8 1.211 1.974 -1.291
H9 -1.211 1.974 -1.291
H10 -1.211 -1.974 -1.291
H11 1.211 -1.974 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33762.33761.49711.49713.19283.19283.17873.17873.17873.1787
Si22.33763.88153.16403.16401.49325.17451.49381.49384.19004.1900
Si32.33763.88153.16403.16405.17451.49324.19004.19001.49381.4938
H41.49713.16403.16402.41543.63593.63593.64344.37294.37293.6434
H51.49713.16403.16402.41543.63593.63594.37293.64343.64344.3729
H63.19281.49325.17453.63593.63596.32372.42552.42555.55435.5543
H73.19285.17451.49323.63593.63596.32375.55435.55432.42552.4255
H83.17871.49384.19003.64344.37292.42555.55432.42114.63133.9481
H93.17871.49384.19004.37293.64342.42555.55432.42113.94814.6313
H103.17874.19001.49384.37293.64345.55432.42554.63133.94812.4211
H113.17874.19001.49383.64344.37295.55432.42553.94814.63132.4211

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.984 S1 S2 H8 110.174
S1 S2 H9 110.174 S1 S3 H7 110.984
S1 S3 H10 110.174 S1 S3 H11 110.174
S2 S1 S3 112.247 S2 S1 H4 109.231
S2 S1 H5 109.231 S3 S1 H4 109.231
S3 S1 H5 109.231 H4 S1 H5 107.556
H6 S2 H8 108.588 H6 S2 H9 108.588
H7 S3 H10 108.588 H7 S3 H11 108.588
H8 S2 H9 108.263 H10 S3 H11 108.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability