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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-871.878789
Energy at 298.15K-871.886489
HF Energy-871.483285
Nuclear repulsion energy192.757663
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-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 2278 2171 129.43      
2 A1 2266 2159 24.46      
3 A1 2247 2141 69.96      
4 A1 975 929 75.30      
5 A1 948 903 0.81      
6 A1 908 865 206.47      
7 A1 575 548 6.13      
8 A1 397 378 0.54      
9 A1 93 88 1.41      
10 A2 2273 2166 0.00      
11 A2 967 922 0.00      
12 A2 717 683 0.00      
13 A2 418 399 0.00      
14 A2 85 81 0.00      
15 B1 2279 2171 245.12      
16 B1 2257 2151 20.87      
17 B1 971 926 81.48      
18 B1 604 575 9.97      
19 B1 316 301 21.15      
20 B1 103 99 0.08      
21 B2 2277 2169 92.19      
22 B2 2262 2155 87.70      
23 B2 967 922 40.85      
24 B2 894 852 337.62      
25 B2 722 688 279.25      
26 B2 472 450 7.78      
27 B2 435 415 21.54      

Unscaled Zero Point Vibrational Energy (zpe) 14852.4 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 14152.8 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/aug-cc-pVTZ
ABC
0.30085 0.06708 0.05816

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.916
Si2 0.000 1.926 -0.429
Si3 0.000 -1.926 -0.429
H4 1.203 0.000 1.786
H5 -1.203 0.000 1.786
H6 0.000 3.156 0.395
H7 0.000 -3.156 0.395
H8 1.204 1.928 -1.293
H9 -1.204 1.928 -1.293
H10 -1.204 -1.928 -1.293
H11 1.204 -1.928 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34912.34911.48451.48453.19913.19913.16993.16993.16993.1699
Si22.34913.85143.17233.17231.48115.14841.48171.48174.12874.1287
Si32.34913.85143.17233.17235.14841.48114.12874.12871.48171.4817
H41.48453.17233.17232.40563.65313.65313.63354.35814.35813.6335
H51.48453.17233.17232.40563.65313.65314.35813.63353.63354.3581
H63.19911.48115.14843.65313.65316.31262.41012.41015.49095.4909
H73.19915.14841.48113.65313.65316.31265.49095.49092.41012.4101
H83.16991.48174.12873.63354.35812.41015.49092.40704.54563.8560
H93.16991.48174.12874.35813.63352.41015.49092.40703.85604.5456
H103.16994.12871.48174.35813.63355.49092.41014.54563.85602.4070
H113.16994.12871.48173.63354.35815.49092.41013.85604.54562.4070

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.247 S1 S2 H8 109.594
S1 S2 H9 109.594 S1 S3 H7 111.247
S1 S3 H10 109.594 S1 S3 H11 109.594
S2 S1 S3 110.118 S2 S1 H4 109.614
S2 S1 H5 109.614 S3 S1 H4 109.614
S3 S1 H5 109.614 H4 S1 H5 108.239
H6 S2 H8 108.864 H6 S2 H9 108.864
H7 S3 H10 108.864 H7 S3 H11 108.864
H8 S2 H9 108.630 H10 S3 H11 108.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability