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/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 B2PLYP=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-872.993261
Energy at 298.15K-873.000936
HF Energy-872.799978
Nuclear repulsion energy192.765194
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/daug-cc-pVTZ
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 2251 2251 131.32      
2 A1 2241 2241 24.46      
3 A1 2220 2220 69.31      
4 A1 967 967 71.36      
5 A1 945 945 0.82      
6 A1 903 903 193.62      
7 A1 571 571 6.35      
8 A1 389 389 0.59      
9 A1 94 94 1.42      
10 A2 2246 2246 0.00      
11 A2 959 959 0.00      
12 A2 717 717 0.00      
13 A2 423 423 0.00      
14 A2 89 89 0.00      
15 B1 2252 2252 242.91      
16 B1 2229 2229 23.63      
17 B1 964 964 75.67      
18 B1 601 601 9.78      
19 B1 318 318 20.42      
20 B1 112 112 0.07      
21 B2 2250 2250 92.04      
22 B2 2236 2236 85.37      
23 B2 960 960 36.46      
24 B2 891 891 318.42      
25 B2 726 726 295.88      
26 B2 466 466 8.23      
27 B2 438 438 16.94      

Unscaled Zero Point Vibrational Energy (zpe) 14727.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14727.8 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 B2PLYP=FULL/daug-cc-pVTZ
ABC
0.30615 0.06657 0.05796

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.904
Si2 0.000 1.933 -0.424
Si3 0.000 -1.933 -0.424
H4 1.199 0.000 1.779
H5 -1.199 0.000 1.779
H6 0.000 3.158 0.409
H7 0.000 -3.158 0.409
H8 1.202 1.950 -1.291
H9 -1.202 1.950 -1.291
H10 -1.202 -1.950 -1.291
H11 1.202 -1.950 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34522.34521.48441.48443.19633.19633.17193.17193.17193.1719
Si22.34523.86603.16683.16681.48115.15841.48171.48174.15584.1558
Si32.34523.86603.16683.16685.15841.48114.15584.15581.48171.4817
H41.48443.16683.16682.39753.64513.64513.63674.35754.35753.6367
H51.48443.16683.16682.39753.64513.64514.35753.63673.63674.3575
H63.19631.48115.15843.64513.64516.31552.40662.40665.51525.5152
H73.19635.15841.48113.64513.64516.31555.51525.51522.40662.4066
H83.17191.48174.15583.63674.35752.40665.51522.40344.58053.8994
H93.17191.48174.15584.35753.63672.40665.51522.40343.89944.5805
H103.17194.15581.48174.35753.63675.51522.40664.58053.89942.4034
H113.17194.15581.48173.63674.35755.51522.40663.89944.58052.4034

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.294 S1 S2 H8 109.903
S1 S2 H9 109.903 S1 S3 H7 111.294
S1 S3 H10 109.903 S1 S3 H11 109.903
S2 S1 S3 111.025 S2 S1 H4 109.508
S2 S1 H5 109.508 S3 S1 H4 109.508
S3 S1 H5 109.508 H4 S1 H5 107.721
H6 S2 H8 108.639 H6 S2 H9 108.639
H7 S3 H10 108.639 H7 S3 H11 108.639
H8 S2 H9 108.397 H10 S3 H11 108.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability