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: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-871.913533
Energy at 298.15K-871.905082
HF Energy-871.386463
Nuclear repulsion energy191.823852
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 CBS-Q
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 2373 2373 4.94 523.43 0.00 0.01
2 A1 2367 2367 331.02 153.97 0.57 0.72
3 A1 2341 2341 139.19 81.03 0.39 0.56
4 A1 1044 1044 97.61 9.17 0.74 0.85
5 A1 1025 1025 57.83 44.38 0.70 0.82
6 A1 990 990 262.24 17.21 0.74 0.85
7 A1 625 625 14.55 17.51 0.71 0.83
8 A1 412 412 1.12 38.49 0.14 0.25
9 A1 109 109 2.29 2.12 0.57 0.73
10 A2 2361 2361 0.00 19.82 0.75 0.86
11 A2 1031 1031 0.00 49.88 0.75 0.86
12 A2 779 779 0.00 31.55 0.75 0.86
13 A2 465 465 0.00 0.56 0.75 0.86
14 A2 77 77 0.00 0.00 0.75 0.86
15 B1 2368 2368 508.91 80.34 0.75 0.86
16 B1 2343 2343 59.47 175.88 0.75 0.86
17 B1 1034 1034 136.80 2.99 0.75 0.86
18 B1 658 658 15.05 7.74 0.75 0.86
19 B1 353 353 37.32 0.04 0.75 0.86
20 B1 98 98 0.07 0.07 0.75 0.86
21 B2 2366 2366 285.03 72.30 0.75 0.86
22 B2 2362 2362 39.64 8.96 0.75 0.86
23 B2 1033 1033 44.89 0.09 0.75 0.86
24 B2 984 984 455.04 2.99 0.75 0.86
25 B2 812 812 418.88 0.06 0.75 0.86
26 B2 503 503 24.60 4.02 0.75 0.86
27 B2 486 486 15.73 14.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 15698.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15698.8 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 CBS-Q
ABC
0.31158 0.06596 0.05771

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.888
Si2 0.000 1.962 -0.418
Si3 0.000 -1.962 -0.418
H4 1.195 0.000 1.763
H5 -1.195 0.000 1.763
H6 0.000 3.163 0.443
H7 0.000 -3.163 0.443
H8 1.198 2.001 -1.283
H9 -1.198 2.001 -1.283
H10 -1.198 -2.001 -1.283
H11 1.198 -2.001 -1.283

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35692.35691.48121.48123.19393.19393.18633.18633.18633.1863
Si22.35693.92363.16773.16771.47775.19641.47841.47844.22924.2292
Si32.35693.92363.16773.16775.19641.47774.22924.22921.47841.4784
H41.48123.16773.16772.39043.62963.62963.64434.36014.36013.6443
H51.48123.16773.16772.39043.62963.62964.36013.64433.64434.3601
H63.19391.47775.19643.62963.62966.32552.40112.40115.57475.5747
H73.19395.19641.47773.62963.62966.32555.57475.57472.40112.4011
H83.18631.47844.22923.64434.36012.40115.57472.39694.66454.0015
H93.18631.47844.22924.36013.64432.40115.57472.39694.00154.6645
H103.18634.22921.47844.36013.64435.57472.40114.66454.00152.3969
H113.18634.22921.47843.64434.36015.57472.40114.00154.66452.3969

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.706 S1 S2 H8 110.249
S1 S2 H9 110.249 S1 S3 H7 110.706
S1 S3 H10 110.249 S1 S3 H11 110.249
S2 S1 S3 112.689 S2 S1 H4 109.109
S2 S1 H5 109.109 S3 S1 H4 109.109
S3 S1 H5 109.109 H4 S1 H5 107.587
H6 S2 H8 108.629 H6 S2 H9 108.629
H7 S3 H10 108.629 H7 S3 H11 108.629
H8 S2 H9 108.316 H10 S3 H11 108.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability