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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-867.400998
Energy at 298.15K-867.408816
HF Energy-867.073022
Nuclear repulsion energy194.169612
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 MP3=FULL/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 2316 2316 122.95      
2 A1 2303 2303 9.83      
3 A1 2286 2286 68.14      
4 A1 979 979 67.69      
5 A1 956 956 7.87      
6 A1 923 923 195.98      
7 A1 595 595 7.21      
8 A1 415 415 0.62      
9 A1 103 103 1.42      
10 A2 2314 2314 0.00      
11 A2 971 971 0.00      
12 A2 745 745 0.00      
13 A2 442 442 0.00      
14 A2 86 86 0.00      
15 B1 2317 2317 203.83      
16 B1 2298 2298 21.11      
17 B1 974 974 80.20      
18 B1 624 624 10.49      
19 B1 320 320 19.10      
20 B1 105 105 0.02      
21 B2 2315 2315 56.94      
22 B2 2299 2299 105.18      
23 B2 972 972 36.06      
24 B2 913 913 317.34      
25 B2 753 753 274.34      
26 B2 493 493 4.79      
27 B2 458 458 20.95      

Unscaled Zero Point Vibrational Energy (zpe) 15136.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15136.6 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 MP3=FULL/3-21G*
ABC
0.30685 0.06829 0.05931

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.902
Si2 0.000 1.907 -0.422
Si3 0.000 -1.907 -0.422
H4 1.205 0.000 1.777
H5 -1.205 0.000 1.777
H6 0.000 3.141 0.406
H7 0.000 -3.141 0.406
H8 1.205 1.914 -1.293
H9 -1.205 1.914 -1.293
H10 -1.205 -1.914 -1.293
H11 1.205 -1.914 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.32122.32121.48971.48973.18023.18023.15163.15163.15163.1516
Si22.32123.81323.15053.15051.48695.11541.48701.48704.09994.0999
Si32.32123.81323.15053.15055.11541.48694.09994.09991.48701.4870
H41.48973.15053.15052.41073.63323.63323.61784.34754.34753.6178
H51.48973.15053.15052.41073.63323.63324.34753.61783.61784.3475
H63.18021.48695.11543.63323.63326.28262.41782.41785.46785.4678
H73.18025.11541.48693.63323.63326.28265.46785.46782.41782.4178
H83.15161.48704.09993.61784.34752.41785.46782.41094.52423.8283
H93.15161.48704.09994.34753.61782.41785.46782.41093.82834.5242
H103.15164.09991.48704.34753.61785.46782.41784.52423.82832.4109
H113.15164.09991.48703.61784.34755.46782.41783.82834.52422.4109

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.365 S1 S2 H8 109.760
S1 S2 H9 109.760 S1 S3 H7 111.365
S1 S3 H10 109.760 S1 S3 H11 109.760
S2 S1 S3 110.448 S2 S1 H4 109.584
S2 S1 H5 109.584 S3 S1 H4 109.584
S3 S1 H5 109.584 H4 S1 H5 108.016
H6 S2 H8 108.783 H6 S2 H9 108.783
H7 S3 H10 108.783 H7 S3 H11 108.783
H8 S2 H9 108.327 H10 S3 H11 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability