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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-867.317895
Energy at 298.15K-867.325751
HF Energy-867.073219
Nuclear repulsion energy194.027223
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 MP2/3-21G*
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 2337 2223 135.49      
2 A1 2325 2212 9.86      
3 A1 2306 2194 69.50      
4 A1 992 943 73.35      
5 A1 967 920 9.10      
6 A1 933 888 208.13      
7 A1 600 570 7.59      
8 A1 416 396 0.62      
9 A1 103 98 1.42      
10 A2 2334 2221 0.00      
11 A2 983 935 0.00      
12 A2 751 714 0.00      
13 A2 445 423 0.00      
14 A2 86 82 0.00      
15 B1 2338 2224 220.01      
16 B1 2318 2205 24.79      
17 B1 987 939 87.77      
18 B1 629 598 11.03      
19 B1 321 306 19.85      
20 B1 105 100 0.02      
21 B2 2336 2222 61.28      
22 B2 2321 2208 110.02      
23 B2 984 936 39.49      
24 B2 924 879 339.51      
25 B2 759 722 277.89      
26 B2 495 471 5.55      
27 B2 461 439 20.94      

Unscaled Zero Point Vibrational Energy (zpe) 15277.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 14533.5 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 MP2/3-21G*
ABC
0.30616 0.06813 0.05916

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.904
Si2 0.000 1.909 -0.423
Si3 0.000 -1.909 -0.423
H4 1.204 0.000 1.777
H5 -1.204 0.000 1.777
H6 0.000 3.142 0.404
H7 0.000 -3.142 0.404
H8 1.204 1.915 -1.291
H9 -1.204 1.915 -1.291
H10 -1.204 -1.915 -1.291
H11 1.204 -1.915 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.32532.32531.48731.48733.18123.18123.15243.15243.15243.1524
Si22.32533.81873.15233.15231.48435.11841.48441.48444.10254.1025
Si32.32533.81873.15233.15235.11841.48434.10254.10251.48441.4844
H41.48733.15233.15232.40803.63393.63393.61724.34544.34543.6172
H51.48733.15233.15232.40803.63393.63394.34543.61723.61724.3454
H63.18121.48435.11843.63393.63396.28342.41432.41435.46785.4678
H73.18125.11841.48433.63393.63396.28345.46785.46782.41432.4143
H83.15241.48444.10253.61724.34542.41435.46782.40804.52453.8304
H93.15241.48444.10254.34543.61722.41435.46782.40803.83044.5245
H103.15244.10251.48444.34543.61725.46782.41434.52453.83042.4080
H113.15244.10251.48443.61724.34545.46782.41433.83044.52452.4080

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.322 S1 S2 H8 109.699
S1 S2 H9 109.699 S1 S3 H7 111.322
S1 S3 H10 109.699 S1 S3 H11 109.699
S2 S1 S3 110.394 S2 S1 H4 109.578
S2 S1 H5 109.578 S3 S1 H4 109.578
S3 S1 H5 109.578 H4 S1 H5 108.098
H6 S2 H8 108.828 H6 S2 H9 108.828
H7 S3 H10 108.828 H7 S3 H11 108.828
H8 S2 H9 108.408 H10 S3 H11 108.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability