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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-872.133812
Energy at 298.15K-872.141532
HF Energy-871.481915
Nuclear repulsion energy193.570490
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=FULL/cc-pVTZ
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 2177        
2 A1 2246 2163        
3 A1 2229 2147        
4 A1 973 937        
5 A1 946 911        
6 A1 905 871        
7 A1 574 552        
8 A1 401 387        
9 A1 92 89        
10 A2 2256 2173        
11 A2 966 930        
12 A2 715 689        
13 A2 418 403        
14 A2 92 88        
15 B1 2261 2178        
16 B1 2241 2158        
17 B1 971 935        
18 B1 602 580        
19 B1 316 304        
20 B1 109 105        
21 B2 2259 2176        
22 B2 2242 2159        
23 B2 967 931        
24 B2 891 858        
25 B2 721 695        
26 B2 475 458        
27 B2 435 419        

Unscaled Zero Point Vibrational Energy (zpe) 14782.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 14234.4 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=FULL/cc-pVTZ
ABC
0.30052 0.06808 0.05889

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.918
Si2 0.000 1.910 -0.429
Si3 0.000 -1.910 -0.429
H4 1.202 0.000 1.788
H5 -1.202 0.000 1.788
H6 0.000 3.148 0.384
H7 0.000 -3.148 0.384
H8 1.202 1.910 -1.295
H9 -1.202 1.910 -1.295
H10 -1.202 -1.910 -1.295
H11 1.202 -1.910 -1.295

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33742.33741.48391.48393.19323.19323.16073.16073.16073.1607
Si22.33743.82073.16373.16371.48095.12341.48131.48134.09774.0977
Si32.33743.82073.16373.16375.12341.48094.09774.09771.48131.4813
H41.48393.16373.16372.40393.65073.65073.62694.35124.35123.6269
H51.48393.16373.16372.40393.65073.65074.35123.62693.62694.3512
H63.19321.48095.12343.65073.65076.29642.40742.40745.46365.4636
H73.19325.12341.48093.65073.65076.29645.46365.46362.40742.4074
H83.16071.48134.09773.62694.35122.40745.46362.40354.51373.8205
H93.16071.48134.09774.35123.62692.40745.46362.40353.82054.5137
H103.16074.09771.48134.35123.62695.46362.40744.51373.82052.4035
H113.16074.09771.48133.62694.35125.46362.40743.82054.51372.4035

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.526 S1 S2 H8 109.685
S1 S2 H9 109.685 S1 S3 H7 111.526
S1 S3 H10 109.685 S1 S3 H11 109.685
S2 S1 S3 109.631 S2 S1 H4 109.750
S2 S1 H5 109.750 S3 S1 H4 109.750
S3 S1 H5 109.750 H4 S1 H5 108.190
H6 S2 H8 108.720 H6 S2 H9 108.720
H7 S3 H10 108.720 H7 S3 H11 108.720
H8 S2 H9 108.440 H10 S3 H11 108.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability