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/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-871.915304
Energy at 298.15K-871.922995
HF Energy-871.496260
Nuclear repulsion energy193.152245
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/aug-cc-pVQZ
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 2286 2171 123.89      
2 A1 2278 2163 26.76      
3 A1 2258 2145 65.24      
4 A1 977 928 75.18      
5 A1 950 902 1.31      
6 A1 912 866 204.94      
7 A1 577 548 6.10      
8 A1 398 378 0.55      
9 A1 93 89 1.38      
10 A2 2282 2167 0.00      
11 A2 969 921 0.00      
12 A2 719 683 0.00      
13 A2 421 400 0.00      
14 A2 80 76 0.00      
15 B1 2287 2172 236.71      
16 B1 2266 2152 19.35      
17 B1 974 925 81.64      
18 B1 606 575 9.94      
19 B1 316 301 20.89      
20 B1 99 94 0.08      
21 B2 2285 2170 93.40      
22 B2 2274 2159 80.62      
23 B2 970 921 41.34      
24 B2 898 853 338.11      
25 B2 728 691 273.88      
26 B2 473 449 8.10      
27 B2 438 416 20.29      

Unscaled Zero Point Vibrational Energy (zpe) 14906.4 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 14156.6 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/aug-cc-pVQZ
ABC
0.30243 0.06732 0.05839

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.922 -0.428
Si3 0.000 -1.922 -0.428
H4 1.201 0.000 1.781
H5 -1.201 0.000 1.781
H6 0.000 3.149 0.397
H7 0.000 -3.149 0.397
H8 1.201 1.925 -1.290
H9 -1.201 1.925 -1.290
H10 -1.201 -1.925 -1.290
H11 1.201 -1.925 -1.290

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34422.34421.48141.48143.19123.19123.16333.16333.16333.1633
Si22.34423.84463.16503.16501.47825.13801.47881.47884.12194.1219
Si32.34423.84463.16503.16505.13801.47824.12194.12191.47881.4788
H41.48143.16503.16502.40173.64343.64343.62474.34854.34853.6247
H51.48143.16503.16502.40173.64343.64344.34853.62473.62474.3485
H63.19121.47825.13803.64343.64346.29812.40572.40575.48065.4806
H73.19125.13801.47823.64343.64346.29815.48065.48062.40572.4057
H83.16331.47884.12193.62474.34852.40575.48062.40294.53863.8503
H93.16331.47884.12194.34853.62472.40575.48062.40293.85034.5386
H103.16334.12191.47884.34853.62475.48062.40574.53863.85032.4029
H113.16334.12191.47883.62474.34855.48062.40573.85034.53862.4029

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.174 S1 S2 H8 109.588
S1 S2 H9 109.588 S1 S3 H7 111.174
S1 S3 H10 109.588 S1 S3 H11 109.588
S2 S1 S3 110.177 S2 S1 H4 109.580
S2 S1 H5 109.580 S3 S1 H4 109.580
S3 S1 H5 109.580 H4 S1 H5 108.313
H6 S2 H8 108.887 H6 S2 H9 108.887
H7 S3 H10 108.887 H7 S3 H11 108.887
H8 S2 H9 108.673 H10 S3 H11 108.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability