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: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-872.666751
Energy at 298.15K-872.674309
HF Energy-872.605290
Nuclear repulsion energy189.836688
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 B2PLYP=FULL/6-31G
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 2190 2190 216.39      
2 A1 2171 2171 10.50      
3 A1 2154 2154 109.27      
4 A1 945 945 84.11      
5 A1 918 918 1.99      
6 A1 874 874 179.89      
7 A1 567 567 9.35      
8 A1 375 375 0.55      
9 A1 104 104 1.49      
10 A2 2186 2186 0.00      
11 A2 935 935 0.00      
12 A2 718 718 0.00      
13 A2 436 436 0.00      
14 A2 68 68 0.00      
15 B1 2193 2193 378.18      
16 B1 2170 2170 22.34      
17 B1 939 939 80.17      
18 B1 596 596 10.44      
19 B1 324 324 22.72      
20 B1 86 86 0.04      
21 B2 2188 2188 96.23      
22 B2 2164 2164 146.47      
23 B2 939 939 35.68      
24 B2 860 860 307.79      
25 B2 724 724 322.83      
26 B2 465 465 14.71      
27 B2 444 444 10.30      

Unscaled Zero Point Vibrational Energy (zpe) 14364.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14364.3 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 B2PLYP=FULL/6-31G
ABC
0.30663 0.06364 0.05582

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.895
Si2 0.000 1.978 -0.422
Si3 0.000 -1.978 -0.422
H4 1.213 0.000 1.787
H5 -1.213 0.000 1.787
H6 0.000 3.201 0.450
H7 0.000 -3.201 0.450
H8 1.218 2.018 -1.301
H9 -1.218 2.018 -1.301
H10 -1.218 -2.018 -1.301
H11 1.218 -2.018 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37612.37611.50551.50553.23203.23203.22163.22163.22163.2216
Si22.37613.95573.20323.20321.50235.25201.50291.50294.26854.2685
Si32.37613.95573.20323.20325.25201.50234.26854.26851.50291.5029
H41.50553.20323.20322.42643.67493.67493.68874.41774.41773.6887
H51.50553.20323.20322.42643.67493.67494.41773.68873.68874.4177
H63.23201.50235.25203.67493.67496.40242.43982.43985.63805.6380
H73.23205.25201.50233.67493.67496.40245.63805.63802.43982.4398
H83.22161.50294.26853.68874.41772.43985.63802.43564.71324.0351
H93.22161.50294.26854.41773.68872.43985.63802.43564.03514.7132
H103.22164.26851.50294.41773.68875.63802.43984.71324.03512.4356
H113.22164.26851.50293.68874.41775.63802.43984.03514.71322.4356

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.864 S1 S2 H8 110.267
S1 S2 H9 110.267 S1 S3 H7 110.864
S1 S3 H10 110.267 S1 S3 H11 110.267
S2 S1 S3 112.690 S2 S1 H4 109.156
S2 S1 H5 109.156 S3 S1 H4 109.156
S3 S1 H5 109.156 H4 S1 H5 107.385
H6 S2 H8 108.558 H6 S2 H9 108.558
H7 S3 H10 108.558 H7 S3 H11 108.558
H8 S2 H9 108.255 H10 S3 H11 108.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability