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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)/daug-cc-pVDZ

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)/daug-cc-pVDZ
 hartrees
Energy at 0K-871.855940
Energy at 298.15K-871.863504
HF Energy-871.440292
Nuclear repulsion energy190.978581
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)/daug-cc-pVDZ
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 2209 2209        
2 A1 2197 2197        
3 A1 2179 2179        
4 A1 942 942        
5 A1 921 921        
6 A1 880 880        
7 A1 561 561        
8 A1 385 385        
9 A1 92 92        
10 A2 2203 2203        
11 A2 937 937        
12 A2 703 703        
13 A2 415 415        
14 A2 73 73        
15 B1 2209 2209        
16 B1 2189 2189        
17 B1 942 942        
18 B1 592 592        
19 B1 315 315        
20 B1 94 94        
21 B2 2207 2207        
22 B2 2193 2193        
23 B2 936 936        
24 B2 867 867        
25 B2 710 710        
26 B2 460 460        
27 B2 430 430        

Unscaled Zero Point Vibrational Energy (zpe) 14418.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14418.3 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)/daug-cc-pVDZ
ABC
0.29589 0.06582 0.05710

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.923
Si2 0.000 1.944 -0.432
Si3 0.000 -1.944 -0.432
H4 1.215 0.000 1.802
H5 -1.215 0.000 1.802
H6 0.000 3.186 0.401
H7 0.000 -3.186 0.401
H8 1.215 1.949 -1.307
H9 -1.215 1.949 -1.307
H10 -1.215 -1.949 -1.307
H11 1.215 -1.949 -1.307

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36972.36971.49951.49953.22863.22863.20113.20113.20113.2011
Si22.36973.88753.20103.20101.49635.19731.49711.49714.17074.1707
Si32.36973.88753.20103.20105.19731.49634.17074.17071.49711.4971
H41.49953.20103.20102.42993.68643.68643.66914.40094.40093.6691
H51.49953.20103.20102.42993.68643.68644.40093.66913.66914.4009
H63.22861.49635.19733.68643.68646.37242.43412.43415.54665.5466
H73.22865.19731.49633.68643.68646.37245.54665.54662.43412.4341
H83.20111.49714.17073.66914.40092.43415.54662.43054.59373.8980
H93.20111.49714.17074.40093.66912.43415.54662.43053.89804.5937
H103.20114.17071.49714.40093.66915.54662.43414.59373.89802.4305
H113.20114.17071.49713.66914.40095.54662.43413.89804.59372.4305

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.248 S1 S2 H8 109.689
S1 S2 H9 109.689 S1 S3 H7 111.248
S1 S3 H10 109.689 S1 S3 H11 109.689
S2 S1 S3 110.222 S2 S1 H4 109.589
S2 S1 H5 109.589 S3 S1 H4 109.589
S3 S1 H5 109.589 H4 S1 H5 108.233
H6 S2 H8 108.813 H6 S2 H9 108.813
H7 S3 H10 108.813 H7 S3 H11 108.813
H8 S2 H9 108.538 H10 S3 H11 108.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability