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: MP2=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-872.313055
Energy at 298.15K-872.320806
HF Energy-871.473614
Nuclear repulsion energy193.841543
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 MP2=FULL/Def2TZVPP
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 2299 2299 126.08      
2 A1 2288 2288 21.71      
3 A1 2270 2270 66.83      
4 A1 986 986 77.75      
5 A1 959 959 0.63      
6 A1 918 918 208.33      
7 A1 581 581 6.13      
8 A1 401 401 0.53      
9 A1 94 94 1.44      
10 A2 2295 2295 0.00      
11 A2 979 979 0.00      
12 A2 726 726 0.00      
13 A2 424 424 0.00      
14 A2 90 90 0.00      
15 B1 2300 2300 231.74      
16 B1 2279 2279 19.01      
17 B1 983 983 82.01      
18 B1 611 611 9.98      
19 B1 319 319 21.46      
20 B1 108 108 0.08      
21 B2 2297 2297 84.65      
22 B2 2284 2284 89.22      
23 B2 979 979 41.37      
24 B2 904 904 341.51      
25 B2 731 731 284.23      
26 B2 477 477 8.01      
27 B2 441 441 20.61      

Unscaled Zero Point Vibrational Energy (zpe) 15012.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15012.0 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 MP2=FULL/Def2TZVPP
ABC
0.30470 0.06781 0.05882

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.910
Si2 0.000 1.915 -0.426
Si3 0.000 -1.915 -0.426
H4 1.197 0.000 1.776
H5 -1.197 0.000 1.776
H6 0.000 3.139 0.395
H7 0.000 -3.139 0.395
H8 1.197 1.919 -1.286
H9 -1.197 1.919 -1.286
H10 -1.197 -1.919 -1.286
H11 1.197 -1.919 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33512.33511.47711.47713.18133.18133.15303.15303.15303.1530
Si22.33513.83013.15403.15401.47395.12061.47451.47454.10804.1080
Si32.33513.83013.15403.15405.12061.47394.10804.10801.47451.4745
H41.47713.15403.15402.39353.63243.63243.61384.33494.33493.6138
H51.47713.15403.15402.39353.63243.63244.33493.61383.61384.3349
H63.18131.47395.12063.63243.63246.27852.39772.39775.46345.4634
H73.18135.12061.47393.63243.63246.27855.46345.46342.39772.3977
H83.15301.47454.10803.61384.33492.39775.46342.39494.52433.8384
H93.15301.47454.10804.33493.61382.39775.46342.39493.83844.5243
H103.15304.10801.47454.33493.61385.46342.39774.52433.83842.3949
H113.15304.10801.47453.61384.33495.46342.39773.83844.52432.3949

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.255 S1 S2 H8 109.642
S1 S2 H9 109.642 S1 S3 H7 111.255
S1 S3 H10 109.642 S1 S3 H11 109.642
S2 S1 S3 110.197 S2 S1 H4 109.594
S2 S1 H5 109.594 S3 S1 H4 109.594
S3 S1 H5 109.594 H4 S1 H5 108.239
H6 S2 H8 108.821 H6 S2 H9 108.821
H7 S3 H10 108.821 H7 S3 H11 108.821
H8 S2 H9 108.611 H10 S3 H11 108.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability