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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)/Def2TZVPP

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(T)/Def2TZVPP
 hartrees
Energy at 0K-871.947602
Energy at 298.15K-871.955271
HF Energy-871.473914
Nuclear repulsion energy192.712637
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(T)/Def2TZVPP
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 2243 2243        
2 A1 2234 2234        
3 A1 2215 2215        
4 A1 966 966        
5 A1 939 939        
6 A1 901 901        
7 A1 572 572        
8 A1 393 393        
9 A1 93 93        
10 A2 2238 2238        
11 A2 956 956        
12 A2 713 713        
13 A2 422 422        
14 A2 90 90        
15 B1 2242 2242        
16 B1 2222 2222        
17 B1 960 960        
18 B1 602 602        
19 B1 317 317        
20 B1 102 102        
21 B2 2242 2242        
22 B2 2230 2230        
23 B2 957 957        
24 B2 890 890        
25 B2 726 726        
26 B2 469 469        
27 B2 437 437        

Unscaled Zero Point Vibrational Energy (zpe) 14685.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14685.5 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(T)/Def2TZVPP
ABC
0.30332 0.06682 0.05806

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.910
Si2 0.000 1.929 -0.426
Si3 0.000 -1.929 -0.426
H4 1.202 0.000 1.783
H5 -1.202 0.000 1.783
H6 0.000 3.158 0.403
H7 0.000 -3.158 0.403
H8 1.203 1.940 -1.293
H9 -1.203 1.940 -1.293
H10 -1.203 -1.940 -1.293
H11 1.203 -1.940 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34702.34701.48581.48583.19813.19813.17313.17313.17313.1731
Si22.34703.85863.17033.17031.48255.15431.48321.48324.14424.1442
Si32.34703.85863.17033.17035.15431.48254.14424.14421.48321.4832
H41.48583.17033.17032.40403.64983.64983.63764.36104.36103.6376
H51.48583.17033.17032.40403.64983.64984.36103.63763.63764.3610
H63.19811.48255.15433.64983.64986.31552.41032.41035.50625.5062
H73.19815.15431.48253.64983.64986.31555.50625.50622.41032.4103
H83.17311.48324.14423.63764.36102.41035.50622.40684.56653.8808
H93.17311.48324.14424.36103.63762.41035.50622.40683.88084.5665
H103.17314.14421.48324.36103.63765.50622.41034.56653.88082.4068
H113.17314.14421.48323.63764.36105.50622.41033.88084.56652.4068

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.245 S1 S2 H8 109.817
S1 S2 H9 109.817 S1 S3 H7 111.245
S1 S3 H10 109.817 S1 S3 H11 109.817
S2 S1 S3 110.573 S2 S1 H4 109.557
S2 S1 H5 109.557 S3 S1 H4 109.557
S3 S1 H5 109.557 H4 S1 H5 107.995
H6 S2 H8 108.723 H6 S2 H9 108.723
H7 S3 H10 108.723 H7 S3 H11 108.723
H8 S2 H9 108.458 H10 S3 H11 108.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability