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=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-872.338494
Energy at 298.15K-872.346246
HF Energy-871.475052
Nuclear repulsion energy193.821359
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=FULL/6-311+G(3df,2p)
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 2281 2150 126.58      
2 A1 2270 2140 22.59      
3 A1 2250 2121 65.96      
4 A1 981 925 73.07      
5 A1 954 899 1.05      
6 A1 913 861 204.53      
7 A1 580 547 5.96      
8 A1 401 378 0.55      
9 A1 94 89 1.38      
10 A2 2277 2146 0.00      
11 A2 974 918 0.00      
12 A2 723 681 0.00      
13 A2 422 398 0.00      
14 A2 91 86 0.00      
15 B1 2282 2151 231.62      
16 B1 2260 2130 21.26      
17 B1 978 922 79.14      
18 B1 609 574 9.78      
19 B1 320 302 20.97      
20 B1 109 102 0.10      
21 B2 2279 2149 86.91      
22 B2 2266 2136 87.56      
23 B2 974 918 40.98      
24 B2 900 849 331.79      
25 B2 728 686 285.84      
26 B2 477 450 7.68      
27 B2 440 415 21.34      

Unscaled Zero Point Vibrational Energy (zpe) 14915.4 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 14060.8 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 MP2=FULL/6-311+G(3df,2p)
ABC
0.30486 0.06783 0.05885

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.915 -0.426
Si3 0.000 -1.915 -0.426
H4 1.198 0.000 1.777
H5 -1.198 0.000 1.777
H6 0.000 3.141 0.396
H7 0.000 -3.141 0.396
H8 1.199 1.920 -1.287
H9 -1.199 1.920 -1.287
H10 -1.199 -1.920 -1.287
H11 1.199 -1.920 -1.287

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33382.33381.47961.47963.18233.18233.15383.15383.15383.1538
Si22.33383.82913.15473.15471.47625.12171.47671.47674.10874.1087
Si32.33383.82913.15473.15475.12171.47624.10874.10871.47671.4767
H41.47963.15473.15472.39703.63393.63393.61574.33844.33843.6157
H51.47963.15473.15472.39703.63393.63394.33843.61573.61574.3384
H63.18231.47625.12173.63393.63396.28142.40082.40085.46625.4662
H73.18235.12171.47623.63393.63396.28145.46625.46622.40082.4008
H83.15381.47674.10873.61574.33842.40085.46622.39844.52683.8392
H93.15381.47674.10874.33843.61572.40085.46622.39843.83924.5268
H103.15384.10871.47674.33843.61575.46622.40084.52683.83922.3984
H113.15384.10871.47673.61574.33845.46622.40083.83924.52682.3984

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.283 S1 S2 H8 109.664
S1 S2 H9 109.664 S1 S3 H7 111.283
S1 S3 H10 109.664 S1 S3 H11 109.664
S2 S1 S3 110.241 S2 S1 H4 109.594
S2 S1 H5 109.594 S3 S1 H4 109.594
S3 S1 H5 109.594 H4 S1 H5 108.192
H6 S2 H8 108.790 H6 S2 H9 108.790
H7 S3 H10 108.790 H7 S3 H11 108.790
H8 S2 H9 108.598 H10 S3 H11 108.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability