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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-871.843168
Energy at 298.15K-871.851019
HF Energy-871.459837
Nuclear repulsion energy192.647152
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 CCSD/6-311G**
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 2283 2283 139.40      
2 A1 2276 2276 32.71      
3 A1 2254 2254 83.67      
4 A1 986 986 82.49      
5 A1 965 965 30.69      
6 A1 931 931 215.01      
7 A1 595 595 11.07      
8 A1 397 397 0.94      
9 A1 102 102 2.02      
10 A2 2278 2278 0.00      
11 A2 976 976 0.00      
12 A2 736 736 0.00      
13 A2 447 447 0.00      
14 A2 82 82 0.00      
15 B1 2283 2283 268.41      
16 B1 2261 2261 32.08      
17 B1 979 979 100.00      
18 B1 625 625 13.78      
19 B1 339 339 32.30      
20 B1 103 103 0.14      
21 B2 2282 2282 99.30      
22 B2 2271 2271 89.89      
23 B2 977 977 37.09      
24 B2 925 925 369.75      
25 B2 762 762 353.48      
26 B2 480 480 15.94      
27 B2 460 460 19.30      

Unscaled Zero Point Vibrational Energy (zpe) 15027.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15027.2 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 CCSD/6-311G**
ABC
0.31289 0.06578 0.05759

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.889
Si2 0.000 1.946 -0.418
Si3 0.000 -1.946 -0.418
H4 1.199 0.000 1.762
H5 -1.199 0.000 1.762
H6 0.000 3.153 0.437
H7 0.000 -3.153 0.437
H8 1.201 1.976 -1.283
H9 -1.201 1.976 -1.283
H10 -1.201 -1.976 -1.283
H11 1.201 -1.976 -1.283

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34382.34381.48321.48323.18543.18543.17223.17223.17223.1722
Si22.34383.89113.15863.15861.47985.17001.48041.48044.19134.1913
Si32.34383.89113.15863.15865.17001.47984.19134.19131.48041.4804
H41.48323.15863.15862.39753.62433.62433.62994.35164.35163.6299
H51.48323.15863.15862.39753.62433.62434.35163.62993.62994.3516
H63.18541.47985.17003.62433.62436.30642.40572.40575.54145.5414
H73.18545.17001.47983.62433.62436.30645.54145.54142.40572.4057
H83.17221.48044.19133.62994.35162.40575.54142.40254.62453.9515
H93.17221.48044.19134.35163.62992.40575.54142.40253.95154.6245
H103.17224.19131.48044.35163.62995.54142.40574.62453.95152.4025
H113.17224.19131.48043.62994.35165.54142.40573.95154.62452.4025

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.801 S1 S2 H8 110.037
S1 S2 H9 110.037 S1 S3 H7 110.801
S1 S3 H10 110.037 S1 S3 H11 110.037
S2 S1 S3 112.213 S2 S1 H4 109.171
S2 S1 H5 109.171 S3 S1 H4 109.171
S3 S1 H5 109.171 H4 S1 H5 107.847
H6 S2 H8 108.720 H6 S2 H9 108.720
H7 S3 H10 108.720 H7 S3 H11 108.720
H8 S2 H9 108.473 H10 S3 H11 108.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability