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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-871.819221
Energy at 298.15K-871.826911
HF Energy-871.436710
Nuclear repulsion energy190.990991
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 CCD/cc-pVDZ
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 2153 129.47      
2 A1 2240 2143 17.03      
3 A1 2223 2127 73.71      
4 A1 967 925 81.32      
5 A1 945 904 2.44      
6 A1 907 868 199.76      
7 A1 573 548 7.24      
8 A1 388 372 0.57      
9 A1 98 94 1.55      
10 A2 2247 2150 0.00      
11 A2 958 917 0.00      
12 A2 717 686 0.00      
13 A2 427 408 0.00      
14 A2 85 81 0.00      
15 B1 2252 2154 230.51      
16 B1 2233 2136 20.15      
17 B1 962 921 82.46      
18 B1 604 578 9.98      
19 B1 319 305 22.17      
20 B1 99 95 0.03      
21 B2 2250 2152 74.72      
22 B2 2235 2138 98.96      
23 B2 960 918 38.17      
24 B2 894 855 336.95      
25 B2 731 699 293.62      
26 B2 469 449 8.56      
27 B2 443 423 19.10      

Unscaled Zero Point Vibrational Energy (zpe) 14737.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14099.7 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 CCD/cc-pVDZ
ABC
0.30160 0.06518 0.05680

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.954 -0.428
Si3 0.000 -1.954 -0.428
H4 1.209 0.000 1.790
H5 -1.209 0.000 1.790
H6 0.000 3.182 0.419
H7 0.000 -3.182 0.419
H8 1.211 1.972 -1.299
H9 -1.211 1.972 -1.299
H10 -1.211 -1.972 -1.299
H11 1.211 -1.972 -1.299

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36832.36831.49501.49503.22013.22013.20023.20023.20023.2002
Si22.36833.90823.19343.19341.49205.20591.49251.49254.20064.2006
Si32.36833.90823.19343.19345.20591.49204.20064.20061.49251.4925
H41.49503.19343.19342.41753.66993.66993.66554.39234.39233.6655
H51.49503.19343.19342.41753.66993.66994.39233.66553.66554.3923
H63.22011.49205.20593.66993.66996.36492.42592.42595.56735.5673
H73.22015.20591.49203.66993.66996.36495.56735.56732.42592.4259
H83.20021.49254.20063.66554.39232.42595.56732.42264.62943.9450
H93.20021.49254.20064.39233.66552.42595.56732.42263.94504.6294
H103.20024.20061.49254.39233.66555.56732.42594.62943.94502.4226
H113.20024.20061.49253.66554.39235.56732.42593.94504.62942.4226

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.012 S1 S2 H8 109.886
S1 S2 H9 109.886 S1 S3 H7 111.012
S1 S3 H10 109.886 S1 S3 H11 109.886
S2 S1 S3 111.199 S2 S1 H4 109.418
S2 S1 H5 109.418 S3 S1 H4 109.418
S3 S1 H5 109.418 H4 S1 H5 107.907
H6 S2 H8 108.750 H6 S2 H9 108.750
H7 S3 H10 108.750 H7 S3 H11 108.750
H8 S2 H9 108.504 H10 S3 H11 108.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability