return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4=FULL/aug-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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-871.875278
Energy at 298.15K-871.882811
HF Energy-871.439536
Nuclear repulsion energy191.664551
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/aug-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 2246 2190        
2 A1 2232 2176        
3 A1 2213 2158        
4 A1 952 928        
5 A1 929 906        
6 A1 887 865        
7 A1 562 548        
8 A1 388 378        
9 A1 90 88        
10 A2 2242 2186        
11 A2 948 924        
12 A2 703 685        
13 A2 413 402        
14 A2 70 68        
15 B1 2247 2191        
16 B1 2224 2169        
17 B1 951 928        
18 B1 592 578        
19 B1 298 290        
20 B1 93 90        
21 B2 2244 2189        
22 B2 2228 2173        
23 B2 944 921        
24 B2 875 853        
25 B2 706 689        
26 B2 459 447        
27 B2 426 415        

Unscaled Zero Point Vibrational Energy (zpe) 14579.5 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 14217.9 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/aug-cc-pVDZ
ABC
0.29181 0.06694 0.05776

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.935
Si2 0.000 1.927 -0.437
Si3 0.000 -1.927 -0.437
H4 1.213 0.000 1.808
H5 -1.213 0.000 1.808
H6 0.000 3.179 0.375
H7 0.000 -3.179 0.375
H8 1.211 1.916 -1.308
H9 -1.211 1.916 -1.308
H10 -1.211 -1.916 -1.308
H11 1.211 -1.916 -1.308

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36542.36541.49451.49453.22763.22763.18883.18883.18883.1888
Si22.36543.85423.19763.19761.49135.16961.49191.49194.12254.1225
Si32.36543.85423.19763.19765.16961.49134.12254.12251.49191.4919
H41.49453.19763.19762.42543.69183.69183.65814.38834.38833.6581
H51.49453.19763.19762.42543.69183.69184.38833.65813.65814.3883
H63.22761.49135.16963.69183.69186.35702.42712.42715.50015.5001
H73.22765.16961.49133.69183.69186.35705.50015.50012.42712.4271
H83.18881.49194.12253.65814.38832.42715.50012.42234.53343.8320
H93.18881.49194.12254.38833.65812.42715.50012.42233.83204.5334
H103.18884.12251.49194.38833.65815.50012.42714.53343.83202.4223
H113.18884.12251.49193.65814.38835.50012.42713.83204.53342.4223

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.606 S1 S2 H8 109.424
S1 S2 H9 109.424 S1 S3 H7 111.606
S1 S3 H10 109.424 S1 S3 H11 109.424
S2 S1 S3 109.113 S2 S1 H4 109.810
S2 S1 H5 109.810 S3 S1 H4 109.810
S3 S1 H5 109.810 H4 S1 H5 108.478
H6 S2 H8 108.894 H6 S2 H9 108.894
H7 S3 H10 108.894 H7 S3 H11 108.894
H8 S2 H9 108.543 H10 S3 H11 108.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability