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/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-871.880947
Energy at 298.15K-871.888613
HF Energy-871.483598
Nuclear repulsion energy192.879596
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/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2279 2279 123.22      
2 A1 2267 2267 28.27      
3 A1 2249 2249 70.58      
4 A1 974 974 73.84      
5 A1 948 948 0.56      
6 A1 907 907 209.09      
7 A1 574 574 5.94      
8 A1 398 398 0.54      
9 A1 92 92 1.40      
10 A2 2274 2274 0.00      
11 A2 967 967 0.00      
12 A2 717 717 0.00      
13 A2 419 419 0.00      
14 A2 85 85 0.00      
15 B1 2279 2279 245.72      
16 B1 2259 2259 18.73      
17 B1 971 971 81.16      
18 B1 603 603 9.83      
19 B1 315 315 21.15      
20 B1 104 104 0.07      
21 B2 2278 2278 98.86      
22 B2 2263 2263 81.12      
23 B2 967 967 41.62      
24 B2 894 894 333.60      
25 B2 722 722 276.73      
26 B2 472 472 8.34      
27 B2 436 436 20.76      

Unscaled Zero Point Vibrational Energy (zpe) 14854.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14854.2 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/daug-cc-pVTZ
ABC
0.29875 0.06744 0.05836

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.921
Si2 0.000 1.920 -0.431
Si3 0.000 -1.920 -0.431
H4 1.203 0.000 1.791
H5 -1.203 0.000 1.791
H6 0.000 3.157 0.384
H7 0.000 -3.157 0.384
H8 1.203 1.916 -1.296
H9 -1.203 1.916 -1.296
H10 -1.203 -1.916 -1.296
H11 1.203 -1.916 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34872.34871.48451.48453.20243.20243.16783.16783.16783.1678
Si22.34873.84053.17353.17351.48125.14231.48201.48204.11244.1124
Si32.34873.84053.17353.17355.14231.48124.11244.11241.48201.4820
H41.48453.17353.17352.40693.65973.65973.63274.35774.35773.6327
H51.48453.17353.17352.40693.65973.65974.35773.63273.63274.3577
H63.20241.48125.14233.65973.65976.31402.41052.41055.47765.4776
H73.20245.14231.48123.65973.65976.31405.47765.47762.41052.4105
H83.16781.48204.11243.63274.35772.41055.47762.40694.52493.8317
H93.16781.48204.11244.35773.63272.41055.47762.40693.83174.5249
H103.16784.11241.48204.35773.63275.47762.41054.52493.83172.4069
H113.16784.11241.48203.63274.35775.47762.41053.83174.52492.4069

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.458 S1 S2 H8 109.488
S1 S2 H9 109.488 S1 S3 H7 111.458
S1 S3 H10 109.488 S1 S3 H11 109.488
S2 S1 S3 109.685 S2 S1 H4 109.703
S2 S1 H5 109.703 S3 S1 H4 109.703
S3 S1 H5 109.703 H4 S1 H5 108.325
H6 S2 H8 108.880 H6 S2 H9 108.880
H7 S3 H10 108.880 H7 S3 H11 108.880
H8 S2 H9 108.596 H10 S3 H11 108.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability