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: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-867.026346
Energy at 298.15K-867.033799
HF Energy-866.798290
Nuclear repulsion energy189.049073
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 MP4/3-21G
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 2156 2091        
2 A1 2143 2078        
3 A1 2131 2067        
4 A1 933 905        
5 A1 904 877        
6 A1 866 840        
7 A1 559 542        
8 A1 352 341        
9 A1 100 97        
10 A2 2153 2088        
11 A2 926 898        
12 A2 710 689        
13 A2 431 418        
14 A2 79 76        
15 B1 2158 2093        
16 B1 2146 2081        
17 B1 930 902        
18 B1 587 569        
19 B1 296 287        
20 B1 92 89        
21 B2 2155 2090        
22 B2 2137 2073        
23 B2 927 899        
24 B2 857 831        
25 B2 706 685        
26 B2 447 433        
27 B2 411 398        

Unscaled Zero Point Vibrational Energy (zpe) 14145.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 13717.8 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 MP4/3-21G
ABC
0.28529 0.06487 0.05605

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.946
Si2 0.000 1.959 -0.442
Si3 0.000 -1.959 -0.442
H4 1.230 0.000 1.821
H5 -1.230 0.000 1.821
H6 0.000 3.219 0.387
H7 0.000 -3.219 0.387
H8 1.225 1.941 -1.322
H9 -1.225 1.941 -1.322
H10 -1.225 -1.941 -1.322
H11 1.225 -1.941 -1.322

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.40072.40071.50981.50983.26683.26683.22673.22673.22673.2267
Si22.40073.91753.23603.23601.50825.24341.50841.50844.18154.1815
Si32.40073.91753.23603.23605.24341.50824.18154.18151.50841.5084
H41.50983.23603.23602.46073.73223.73223.69394.43564.43563.6939
H51.50983.23603.23602.46073.73223.73224.43563.69393.69394.4356
H63.26681.50825.24343.73223.73226.43732.46022.46025.57185.5718
H73.26685.24341.50823.73223.73226.43735.57185.57182.46022.4602
H83.22671.50844.18153.69394.43562.46025.57182.45034.59113.8825
H93.22671.50844.18154.43563.69392.46025.57182.45033.88254.5911
H103.22674.18151.50844.43563.69395.57182.46024.59113.88252.4503
H113.22674.18151.50843.69394.43565.57182.46023.88254.59112.4503

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.334 S1 S2 H8 109.130
S1 S2 H9 109.130 S1 S3 H7 111.334
S1 S3 H10 109.130 S1 S3 H11 109.130
S2 S1 S3 109.358 S2 S1 H4 109.577
S2 S1 H5 109.577 S3 S1 H4 109.577
S3 S1 H5 109.577 H4 S1 H5 109.163
H6 S2 H8 109.286 H6 S2 H9 109.286
H7 S3 H10 109.286 H7 S3 H11 109.286
H8 S2 H9 108.631 H10 S3 H11 108.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability