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: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-871.746321
Energy at 298.15K-871.754122
HF Energy-871.400703
Nuclear repulsion energy192.852312
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 MP3/6-31+G**
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 2318 2157 173.03      
2 A1 2307 2147 28.35      
3 A1 2284 2125 99.35      
4 A1 994 925 85.87      
5 A1 969 902 17.80      
6 A1 936 871 220.86      
7 A1 591 550 10.23      
8 A1 404 375 0.97      
9 A1 102 95 2.10      
10 A2 2314 2153 0.00      
11 A2 983 915 0.00      
12 A2 733 682 0.00      
13 A2 430 400 0.00      
14 A2 82 76 0.00      
15 B1 2319 2157 308.27      
16 B1 2294 2135 43.54      
17 B1 987 919 99.58      
18 B1 624 580 12.07      
19 B1 323 301 31.45      
20 B1 101 94 0.08      
21 B2 2317 2156 103.16      
22 B2 2302 2142 117.91      
23 B2 984 916 39.48      
24 B2 927 863 375.60      
25 B2 760 708 352.35      
26 B2 487 453 5.66      
27 B2 455 423 29.11      

Unscaled Zero Point Vibrational Energy (zpe) 15162.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 14108.7 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 MP3/6-31+G**
ABC
0.31473 0.06577 0.05763

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.886
Si2 0.000 1.946 -0.417
Si3 0.000 -1.946 -0.417
H4 1.196 0.000 1.757
H5 -1.196 0.000 1.757
H6 0.000 3.150 0.437
H7 0.000 -3.150 0.437
H8 1.199 1.975 -1.279
H9 -1.199 1.975 -1.279
H10 -1.199 -1.975 -1.279
H11 1.199 -1.975 -1.279

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34202.34201.47991.47993.18213.18213.16623.16623.16623.1662
Si22.34203.89233.15373.15371.47625.16741.47681.47684.19014.1901
Si32.34203.89233.15373.15375.16741.47624.19014.19011.47681.4768
H41.47993.15373.15372.39243.61913.61913.62214.34234.34233.6221
H51.47993.15373.15372.39243.61913.61914.34233.62213.62214.3423
H63.18211.47625.16743.61913.61916.30052.40042.40045.53645.5364
H73.18215.16741.47623.61913.61916.30055.53645.53642.40042.4004
H83.16621.47684.19013.62214.34232.40045.53642.39774.62113.9504
H93.16621.47684.19014.34233.62212.40045.53642.39773.95044.6211
H103.16624.19011.47684.34233.62215.53642.40044.62113.95042.3977
H113.16624.19011.47683.62214.34235.53642.40043.95044.62112.3977

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.856 S1 S2 H8 109.940
S1 S2 H9 109.940 S1 S3 H7 110.856
S1 S3 H10 109.940 S1 S3 H11 109.940
S2 S1 S3 112.396 S2 S1 H4 109.120
S2 S1 H5 109.120 S3 S1 H4 109.120
S3 S1 H5 109.120 H4 S1 H5 107.860
H6 S2 H8 108.758 H6 S2 H9 108.758
H7 S3 H10 108.758 H7 S3 H11 108.758
H8 S2 H9 108.540 H10 S3 H11 108.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability