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: B2PLYP=FULL/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-873.042122
Energy at 298.15K-873.050317
HF Energy-872.806912
Nuclear repulsion energy193.119937
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 B2PLYP=FULL/aug-cc-pV(T+d)Z
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 2246 2246 137.06      
2 A1 2239 2239 19.46      
3 A1 2216 2216 66.82      
4 A1 970 970 70.00      
5 A1 944 944 1.04      
6 A1 906 906 196.32      
7 A1 575 575 6.43      
8 A1 389 389 0.60      
9 A1 97 97 1.43      
10 A2 2242 2242 0.00      
11 A2 964 964 0.00      
12 A2 719 719 0.00      
13 A2 423 423 0.00      
14 A2 91 91 0.00      
15 B1 2247 2247 240.16      
16 B1 2224 2224 23.75      
17 B1 969 969 76.38      
18 B1 604 604 10.20      
19 B1 317 317 20.45      
20 B1 109 109 0.06      
21 B2 2244 2244 84.69      
22 B2 2234 2234 90.46      
23 B2 964 964 38.78      
24 B2 894 894 326.27      
25 B2 728 728 291.54      
26 B2 466 466 7.65      
27 B2 438 438 18.54      

Unscaled Zero Point Vibrational Energy (zpe) 14729.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14729.2 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 B2PLYP=FULL/aug-cc-pV(T+d)Z
ABC
0.30863 0.06667 0.05811

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.899
Si2 0.000 1.932 -0.422
Si3 0.000 -1.932 -0.422
H4 1.196 0.000 1.772
H5 -1.196 0.000 1.772
H6 0.000 3.150 0.414
H7 0.000 -3.150 0.414
H8 1.199 1.951 -1.286
H9 -1.199 1.951 -1.286
H10 -1.199 -1.951 -1.286
H11 1.199 -1.951 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34062.34061.48101.48103.18713.18713.16563.16563.16563.1656
Si22.34063.86363.15883.15881.47785.15021.47821.47824.15474.1547
Si32.34063.86363.15883.15885.15021.47784.15474.15471.47821.4782
H41.48103.15883.15882.39303.63283.63283.62754.34734.34733.6275
H51.48103.15883.15882.39303.63283.63284.34733.62753.62754.3473
H63.18711.47785.15023.63283.63286.30002.40162.40165.50915.5091
H73.18715.15021.47783.63283.63286.30005.50915.50912.40162.4016
H83.16561.47824.15473.62754.34732.40165.50912.39854.58033.9021
H93.16561.47824.15474.34733.62752.40165.50912.39853.90214.5803
H103.16564.15471.47824.34733.62755.50912.40164.58033.90212.3985
H113.16564.15471.47823.62754.34735.50912.40163.90214.58032.3985

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.145 S1 S2 H8 109.922
S1 S2 H9 109.922 S1 S3 H7 111.145
S1 S3 H10 109.922 S1 S3 H11 109.922
S2 S1 S3 111.250 S2 S1 H4 109.434
S2 S1 H5 109.434 S3 S1 H4 109.434
S3 S1 H5 109.434 H4 S1 H5 107.784
H6 S2 H8 108.672 H6 S2 H9 108.672
H7 S3 H10 108.672 H7 S3 H11 108.672
H8 S2 H9 108.448 H10 S3 H11 108.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability