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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4/daug-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 MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-871.851086
Energy at 298.15K-871.858686
HF Energy-871.440333
Nuclear repulsion energy191.121592
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 MP4/daug-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 2220 2220        
2 A1 2209 2209        
3 A1 2190 2190        
4 A1 947 947        
5 A1 925 925        
6 A1 883 883        
7 A1 563 563        
8 A1 386 386        
9 A1 92 92        
10 A2 2216 2216        
11 A2 942 942        
12 A2 707 707        
13 A2 417 417        
14 A2 77 77        
15 B1 2222 2222        
16 B1 2200 2200        
17 B1 947 947        
18 B1 594 594        
19 B1 318 318        
20 B1 98 98        
21 B2 2219 2219        
22 B2 2205 2205        
23 B2 940 940        
24 B2 871 871        
25 B2 712 712        
26 B2 462 462        
27 B2 431 431        

Unscaled Zero Point Vibrational Energy (zpe) 14496.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14496.0 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 MP4/daug-cc-pVDZ
ABC
0.29639 0.06591 0.05718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.922
Si2 0.000 1.942 -0.432
Si3 0.000 -1.942 -0.432
H4 1.214 0.000 1.800
H5 -1.214 0.000 1.800
H6 0.000 3.184 0.401
H7 0.000 -3.184 0.401
H8 1.214 1.947 -1.305
H9 -1.214 1.947 -1.305
H10 -1.214 -1.947 -1.305
H11 1.214 -1.947 -1.305

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36802.36801.49841.49843.22643.22643.19843.19843.19843.1984
Si22.36803.88493.19863.19861.49515.19371.49561.49564.16754.1675
Si32.36803.88493.19863.19865.19371.49514.16754.16751.49561.4956
H41.49843.19863.19862.42833.68373.68373.66594.39724.39723.6659
H51.49843.19863.19862.42833.68373.68374.39723.66593.66594.3972
H63.22641.49515.19373.68373.68376.36792.43212.43215.54245.5424
H73.22645.19371.49513.68373.68376.36795.54245.54242.43212.4321
H83.19841.49564.16753.66594.39722.43215.54242.42814.58983.8949
H93.19841.49564.16754.39723.66592.43215.54242.42813.89494.5898
H103.19844.16751.49564.39723.66595.54242.43214.58983.89492.4281
H113.19844.16751.49563.66594.39725.54242.43213.89494.58982.4281

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.252 S1 S2 H8 109.678
S1 S2 H9 109.678 S1 S3 H7 111.252
S1 S3 H10 109.678 S1 S3 H11 109.678
S2 S1 S3 110.230 S2 S1 H4 109.582
S2 S1 H5 109.582 S3 S1 H4 109.582
S3 S1 H5 109.582 H4 S1 H5 108.250
H6 S2 H8 108.823 H6 S2 H9 108.823
H7 S3 H10 108.823 H7 S3 H11 108.823
H8 S2 H9 108.534 H10 S3 H11 108.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability