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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-871.726141
Energy at 298.15K-871.733785
HF Energy-871.385457
Nuclear repulsion energy192.452309
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 QCISD(T)=FULL/6-31G*
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 2250 2250        
2 A1 2235 2235        
3 A1 2211 2211        
4 A1 955 955        
5 A1 932 932        
6 A1 901 901        
7 A1 578 578        
8 A1 402 402        
9 A1 100 100        
10 A2 2245 2245        
11 A2 944 944        
12 A2 721 721        
13 A2 426 426        
14 A2 77 77        
15 B1 2250 2250        
16 B1 2223 2223        
17 B1 948 948        
18 B1 610 610        
19 B1 316 316        
20 B1 97 97        
21 B2 2248 2248        
22 B2 2230 2230        
23 B2 946 946        
24 B2 893 893        
25 B2 743 743        
26 B2 485 485        
27 B2 446 446        

Unscaled Zero Point Vibrational Energy (zpe) 14705.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14705.8 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 QCISD(T)=FULL/6-31G*
ABC
0.31197 0.06598 0.05777

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.887
Si2 0.000 1.941 -0.417
Si3 0.000 -1.941 -0.417
H4 1.209 0.000 1.773
H5 -1.209 0.000 1.773
H6 0.000 3.165 0.441
H7 0.000 -3.165 0.441
H8 1.212 1.972 -1.292
H9 -1.212 1.972 -1.292
H10 -1.212 -1.972 -1.292
H11 1.212 -1.972 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33802.33801.49901.49903.19593.19593.17913.17913.17913.1791
Si22.33803.88173.16593.16591.49465.17721.49521.49524.18904.1890
Si32.33803.88173.16593.16595.17721.49464.18904.18901.49521.4952
H41.49903.16593.16592.41853.64013.64013.64494.37554.37553.6449
H51.49903.16593.16592.41853.64013.64014.37553.64493.64494.3755
H63.19591.49465.17723.64013.64016.32942.42792.42795.55545.5554
H73.19595.17721.49463.64013.64016.32945.55545.55542.42792.4279
H83.17911.49524.18903.64494.37552.42795.55542.42304.62953.9447
H93.17911.49524.18904.37553.64492.42795.55542.42303.94474.6295
H103.17914.18901.49524.37553.64495.55542.42794.62953.94472.4230
H113.17914.18901.49523.64494.37555.55542.42793.94474.62952.4230

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.082 S1 S2 H8 110.121
S1 S2 H9 110.121 S1 S3 H7 111.082
S1 S3 H10 110.121 S1 S3 H11 110.121
S2 S1 S3 112.229 S2 S1 H4 109.239
S2 S1 H5 109.239 S3 S1 H4 109.239
S3 S1 H5 109.239 H4 S1 H5 107.542
H6 S2 H8 108.599 H6 S2 H9 108.599
H7 S3 H10 108.599 H7 S3 H11 108.599
H8 S2 H9 108.249 H10 S3 H11 108.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability