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/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-15.938819
Energy at 298.15K-15.946398
HF Energy-15.773279
Nuclear repulsion energy33.719137
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/CEP-121G
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 2181 2128 188.42      
2 A1 2153 2101 13.93      
3 A1 2137 2086 112.51      
4 A1 938 915 86.48      
5 A1 911 889 11.16      
6 A1 878 857 205.21      
7 A1 569 556 9.99      
8 A1 375 366 0.60      
9 A1 98 96 1.76      
10 A2 2175 2123 0.00      
11 A2 925 902 0.00      
12 A2 706 689 0.00      
13 A2 429 418 0.00      
14 A2 66 64 0.00      
15 B1 2181 2128 341.52      
16 B1 2158 2106 36.85      
17 B1 930 908 90.03      
18 B1 597 583 11.54      
19 B1 321 313 28.10      
20 B1 87 85 0.11      
21 B2 2179 2126 99.32      
22 B2 2148 2096 120.59      
23 B2 929 907 33.58      
24 B2 868 847 338.69      
25 B2 725 707 363.92      
26 B2 463 452 13.39      
27 B2 440 430 17.63      

Unscaled Zero Point Vibrational Energy (zpe) 14281.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 13939.0 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/CEP-121G
ABC
0.29949 0.06259 0.05483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.995 -0.427
Si3 0.000 -1.995 -0.427
H4 1.224 0.000 1.803
H5 -1.224 0.000 1.803
H6 0.000 3.230 0.445
H7 0.000 -3.230 0.445
H8 1.226 2.030 -1.312
H9 -1.226 2.030 -1.312
H10 -1.226 -2.030 -1.312
H11 1.226 -2.030 -1.312

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.40062.40061.51631.51633.26263.26263.24903.24903.24903.2490
Si22.40063.98913.23323.23321.51205.29641.51271.51274.29914.2991
Si32.40063.98913.23323.23325.29641.51204.29914.29911.51271.5127
H41.51633.23323.23322.44813.71133.71133.71864.45344.45343.7186
H51.51633.23323.23322.44813.71133.71134.45343.71863.71864.4534
H63.26261.51205.29643.71133.71136.45912.45592.45595.67915.6791
H73.26265.29641.51203.71133.71136.45915.67915.67912.45592.4559
H83.24901.51274.29913.71864.45342.45595.67912.45284.74304.0595
H93.24901.51274.29914.45343.71862.45595.67912.45284.05954.7430
H103.24904.29911.51274.45343.71865.67912.45594.74304.05952.4528
H113.24904.29911.51273.71864.45345.67912.45594.05954.74302.4528

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.952 S1 S2 H8 110.175
S1 S2 H9 110.175 S1 S3 H7 110.952
S1 S3 H10 110.175 S1 S3 H11 110.175
S2 S1 S3 112.373 S2 S1 H4 109.174
S2 S1 H5 109.174 S3 S1 H4 109.174
S3 S1 H5 109.174 H4 S1 H5 107.656
H6 S2 H8 108.571 H6 S2 H9 108.571
H7 S3 H10 108.571 H7 S3 H11 108.571
H8 S2 H9 108.330 H10 S3 H11 108.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability