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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4/aug-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 MP4/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-871.965722
Energy at 298.15K-871.973859
HF Energy-871.490652
Nuclear repulsion energy192.701301
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/aug-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 2240 2240        
2 A1 2230 2230        
3 A1 2211 2211        
4 A1 961 961        
5 A1 935 935        
6 A1 897 897        
7 A1 569 569        
8 A1 393 393        
9 A1 93 93        
10 A2 2235 2235        
11 A2 954 954        
12 A2 710 710        
13 A2 417 417        
14 A2 87 87        
15 B1 2240 2240        
16 B1 2219 2219        
17 B1 958 958        
18 B1 599 599        
19 B1 314 314        
20 B1 104 104        
21 B2 2238 2238        
22 B2 2226 2226        
23 B2 954 954        
24 B2 885 885        
25 B2 719 719        
26 B2 468 468        
27 B2 433 433        

Unscaled Zero Point Vibrational Energy (zpe) 14643.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14643.3 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/aug-cc-pV(T+d)Z
ABC
0.30175 0.06695 0.05811

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-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 1.927 -0.428
Si3 0.000 -1.927 -0.428
H4 1.203 0.000 1.786
H5 -1.203 0.000 1.786
H6 0.000 3.159 0.398
H7 0.000 -3.159 0.398
H8 1.204 1.933 -1.294
H9 -1.204 1.933 -1.294
H10 -1.204 -1.933 -1.294
H11 1.204 -1.933 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34842.34841.48581.48583.20043.20043.17193.17193.17193.1719
Si22.34843.85463.17223.17221.48255.15251.48301.48304.13554.1355
Si32.34843.85463.17223.17225.15251.48254.13554.13551.48301.4830
H41.48583.17223.17222.40593.65383.65383.63624.36074.36073.6362
H51.48583.17223.17222.40593.65383.65384.36073.63623.63624.3607
H63.20041.48255.15253.65383.65386.31712.41102.41105.49885.4988
H73.20045.15251.48253.65383.65386.31715.49885.49882.41102.4110
H83.17191.48304.13553.63624.36072.41105.49882.40804.55483.8662
H93.17191.48304.13554.36073.63622.41105.49882.40803.86624.5548
H103.17194.13551.48304.36073.63625.49882.41104.55483.86622.4080
H113.17194.13551.48303.63624.36075.49882.41103.86624.55482.4080

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.302 S1 S2 H8 109.684
S1 S2 H9 109.684 S1 S3 H7 111.302
S1 S3 H10 109.684 S1 S3 H11 109.684
S2 S1 S3 110.305 S2 S1 H4 109.594
S2 S1 H5 109.594 S3 S1 H4 109.594
S3 S1 H5 109.594 H4 S1 H5 108.126
H6 S2 H8 108.783 H6 S2 H9 108.783
H7 S3 H10 108.783 H7 S3 H11 108.783
H8 S2 H9 108.552 H10 S3 H11 108.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability