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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-871.897613
Energy at 298.15K-871.905356
HF Energy-871.415001
Nuclear repulsion energy193.074147
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=FULL/6-31G(2df,p)
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 2284 2150 119.68      
2 A1 2276 2143 12.14      
3 A1 2255 2123 63.80      
4 A1 982 924 67.13      
5 A1 958 902 2.53      
6 A1 921 868 185.48      
7 A1 583 549 5.63      
8 A1 401 377 0.52      
9 A1 98 92 1.32      
10 A2 2281 2148 0.00      
11 A2 974 917 0.00      
12 A2 726 684 0.00      
13 A2 428 403 0.00      
14 A2 82 78 0.00      
15 B1 2285 2152 197.17      
16 B1 2263 2131 25.43      
17 B1 978 921 73.09      
18 B1 614 578 8.66      
19 B1 320 301 17.91      
20 B1 101 95 0.03      
21 B2 2282 2149 59.69      
22 B2 2272 2139 94.00      
23 B2 974 918 34.66      
24 B2 909 856 310.53      
25 B2 744 701 273.17      
26 B2 479 451 5.10      
27 B2 447 421 18.53      

Unscaled Zero Point Vibrational Energy (zpe) 14957.6 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 14084.1 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=FULL/6-31G(2df,p)
ABC
0.30653 0.06683 0.05816

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.904
Si2 0.000 1.929 -0.424
Si3 0.000 -1.929 -0.424
H4 1.198 0.000 1.775
H5 -1.198 0.000 1.775
H6 0.000 3.150 0.410
H7 0.000 -3.150 0.410
H8 1.200 1.946 -1.288
H9 -1.200 1.946 -1.288
H10 -1.200 -1.946 -1.288
H11 1.200 -1.946 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34212.34211.48151.48153.18853.18853.16763.16763.16763.1676
Si22.34213.85853.16143.16141.47875.14741.47881.47884.14814.1481
Si32.34213.85853.16143.16145.14741.47874.14814.14811.47881.4788
H41.48153.16143.16142.39643.63613.63613.62964.35024.35023.6296
H51.48153.16143.16142.39643.63613.63614.35023.62963.62964.3502
H63.18851.47875.14743.63613.63616.30012.40282.40285.50445.5044
H73.18855.14741.47873.63613.63616.30015.50445.50442.40282.4028
H83.16761.47884.14813.62964.35022.40285.50442.39974.57293.8927
H93.16761.47884.14814.35023.62962.40285.50442.39973.89274.5729
H103.16764.14811.47884.35023.62965.50442.40284.57293.89272.3997
H113.16764.14811.47883.62964.35025.50442.40283.89274.57292.3997

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.109 S1 S2 H8 109.932
S1 S2 H9 109.932 S1 S3 H7 111.109
S1 S3 H10 109.932 S1 S3 H11 109.932
S2 S1 S3 110.918 S2 S1 H4 109.479
S2 S1 H5 109.479 S3 S1 H4 109.479
S3 S1 H5 109.479 H4 S1 H5 107.952
H6 S2 H8 108.676 H6 S2 H9 108.676
H7 S3 H10 108.676 H7 S3 H11 108.676
H8 S2 H9 108.458 H10 S3 H11 108.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability