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: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-871.887326
Energy at 298.15K-871.895074
HF Energy-871.414977
Nuclear repulsion energy193.187487
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 MP3=FULL/6-31G(2df,p)
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 2304 2304 116.88      
2 A1 2293 2293 12.22      
3 A1 2274 2274 61.76      
4 A1 987 987 69.27      
5 A1 961 961 1.13      
6 A1 923 923 188.74      
7 A1 583 583 5.36      
8 A1 401 401 0.47      
9 A1 97 97 1.29      
10 A2 2301 2301 0.00      
11 A2 979 979 0.00      
12 A2 728 728 0.00      
13 A2 427 427 0.00      
14 A2 84 84 0.00      
15 B1 2305 2305 194.08      
16 B1 2284 2284 22.57      
17 B1 983 983 74.27      
18 B1 614 614 8.69      
19 B1 318 318 17.46      
20 B1 102 102 0.03      
21 B2 2302 2302 56.85      
22 B2 2289 2289 95.96      
23 B2 979 979 36.23      
24 B2 909 909 318.30      
25 B2 741 741 270.44      
26 B2 479 479 5.46      
27 B2 446 446 18.11      

Unscaled Zero Point Vibrational Energy (zpe) 15046.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15046.6 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 MP3=FULL/6-31G(2df,p)
ABC
0.30563 0.06701 0.05826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.907
Si2 0.000 1.927 -0.425
Si3 0.000 -1.927 -0.425
H4 1.198 0.000 1.775
H5 -1.198 0.000 1.775
H6 0.000 3.147 0.406
H7 0.000 -3.147 0.406
H8 1.199 1.940 -1.288
H9 -1.199 1.940 -1.288
H10 -1.199 -1.940 -1.288
H11 1.199 -1.940 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34232.34231.47951.47953.18703.18703.16493.16493.16493.1649
Si22.34233.85383.16063.16061.47685.14201.47691.47694.13964.1396
Si32.34233.85383.16063.16065.14201.47684.13964.13961.47691.4769
H41.47953.16063.16062.39513.63523.63523.62584.34624.34623.6258
H51.47953.16063.16062.39513.63523.63524.34623.62583.62584.3462
H63.18701.47685.14203.63523.63526.29492.40082.40085.49475.4947
H73.18705.14201.47683.63523.63526.29495.49475.49472.40082.4008
H83.16491.47694.13963.62584.34622.40085.49472.39784.56163.8805
H93.16491.47694.13964.34623.62582.40085.49472.39783.88054.5616
H103.16494.13961.47694.34623.62585.49472.40084.56163.88052.3978
H113.16494.13961.47693.62584.34625.49472.40083.88054.56162.3978

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.089 S1 S2 H8 109.844
S1 S2 H9 109.844 S1 S3 H7 111.089
S1 S3 H10 109.844 S1 S3 H11 109.844
S2 S1 S3 110.700 S2 S1 H4 109.503
S2 S1 H5 109.503 S3 S1 H4 109.503
S3 S1 H5 109.503 H4 S1 H5 108.084
H6 S2 H8 108.738 H6 S2 H9 108.738
H7 S3 H10 108.738 H7 S3 H11 108.738
H8 S2 H9 108.534 H10 S3 H11 108.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability