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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)=FULL/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-872.454762
Energy at 298.15K 
HF Energy-871.438968
Nuclear repulsion energy191.555342
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/cc-pCVDZ
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 2233 2233        
2 A1 2224 2224        
3 A1 2204 2204        
4 A1 954 954        
5 A1 927 927        
6 A1 892 892        
7 A1 567 567        
8 A1 390 390        
9 A1 90 90        
10 A2 2225 2225        
11 A2 943 943        
12 A2 702 702        
13 A2 409 409        
14 A2 50 50        
15 B1 2233 2233        
16 B1 2215 2215        
17 B1 957 957        
18 B1 591 591        
19 B1 295 295        
20 B1 59i 59i        
21 B2 2231 2231        
22 B2 2214 2214        
23 B2 954 954        
24 B2 879 879        
25 B2 715 715        
26 B2 468 468        
27 B2 433 433        

Unscaled Zero Point Vibrational Energy (zpe) 14467.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14467.2 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 QCISD(T)=FULL/cc-pCVDZ
ABC
0.30133 0.06589 0.05732

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.943 -0.427
Si3 0.000 -1.943 -0.427
H4 1.209 0.000 1.792
H5 -1.209 0.000 1.792
H6 0.000 3.179 0.410
H7 0.000 -3.179 0.410
H8 1.211 1.956 -1.301
H9 -1.211 1.956 -1.301
H10 -1.211 -1.956 -1.301
H11 1.211 -1.956 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35942.35941.49581.49583.21783.21783.19173.19173.19173.1917
Si22.35943.88573.18773.18771.49295.18951.49351.49354.17504.1750
Si32.35943.88573.18773.18775.18951.49294.17504.17501.49351.4935
H41.49583.18773.18772.41833.67073.67073.65944.38744.38743.6594
H51.49583.18773.18772.41833.67073.67074.38743.65943.65944.3874
H63.21781.49295.18953.67073.67076.35722.42702.42705.54615.5461
H73.21785.18951.49293.67073.67076.35725.54615.54612.42702.4270
H83.19171.49354.17503.65944.38742.42705.54612.42254.60123.9119
H93.19171.49354.17504.38743.65942.42705.54612.42253.91194.6012
H103.19174.17501.49354.38743.65945.54612.42704.60123.91192.4225
H113.19174.17501.49353.65944.38745.54612.42703.91194.60122.4225

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.299 S1 S2 H8 109.824
S1 S2 H9 109.824 S1 S3 H7 111.299
S1 S3 H10 109.824 S1 S3 H11 109.824
S2 S1 S3 110.863 S2 S1 H4 109.513
S2 S1 H5 109.513 S3 S1 H4 109.513
S3 S1 H5 109.513 H4 S1 H5 107.872
H6 S2 H8 108.720 H6 S2 H9 108.720
H7 S3 H10 108.720 H7 S3 H11 108.720
H8 S2 H9 108.392 H10 S3 H11 108.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability