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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-871.841821
Energy at 298.15K-871.849420
HF Energy-871.439548
Nuclear repulsion energy191.060800
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/aug-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 2222 2153 129.84      
2 A1 2213 2143 28.54      
3 A1 2193 2125 73.25      
4 A1 951 922 73.37      
5 A1 931 902 2.39      
6 A1 891 863 197.86      
7 A1 567 550 6.69      
8 A1 388 376 0.59      
9 A1 94 91 1.49      
10 A2 2218 2148 0.00      
11 A2 945 916 0.00      
12 A2 709 686 0.00      
13 A2 422 408 0.00      
14 A2 71 69 0.00      
15 B1 2223 2153 251.94      
16 B1 2201 2132 20.02      
17 B1 950 920 77.50      
18 B1 598 579 9.68      
19 B1 313 303 22.31      
20 B1 92 90 0.06      
21 B2 2220 2151 96.82      
22 B2 2208 2139 85.94      
23 B2 944 915 39.09      
24 B2 879 851 313.55      
25 B2 718 696 301.24      
26 B2 464 449 8.87      
27 B2 435 422 19.57      

Unscaled Zero Point Vibrational Energy (zpe) 14530.4 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 14075.6 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/aug-cc-pVDZ
ABC
0.29659 0.06582 0.05712

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.922
Si2 0.000 1.944 -0.432
Si3 0.000 -1.944 -0.432
H4 1.213 0.000 1.800
H5 -1.213 0.000 1.800
H6 0.000 3.184 0.403
H7 0.000 -3.184 0.403
H8 1.214 1.950 -1.305
H9 -1.214 1.950 -1.305
H10 -1.214 -1.950 -1.305
H11 1.214 -1.950 -1.305

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36882.36881.49811.49813.22633.22633.19933.19933.19933.1993
Si22.36883.88793.19913.19911.49505.19571.49561.49564.17114.1711
Si32.36883.88793.19913.19915.19571.49504.17114.17111.49561.4956
H41.49813.19913.19912.42683.68323.68323.66704.39774.39773.6670
H51.49813.19913.19912.42683.68323.68324.39773.66703.66704.3977
H63.22631.49505.19573.68323.68326.36862.43212.43215.54535.5453
H73.22635.19571.49503.68323.68326.36865.54535.54532.43212.4321
H83.19931.49564.17113.66704.39772.43215.54532.42834.59383.8996
H93.19931.49564.17114.39773.66702.43215.54532.42833.89964.5938
H103.19934.17111.49564.39773.66705.54532.43214.59383.89962.4283
H113.19934.17111.49563.66704.39775.54532.43213.89964.59382.4283

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.216 S1 S2 H8 109.687
S1 S2 H9 109.687 S1 S3 H7 111.216
S1 S3 H10 109.687 S1 S3 H11 109.687
S2 S1 S3 110.299 S2 S1 H4 109.582
S2 S1 H5 109.582 S3 S1 H4 109.582
S3 S1 H5 109.582 H4 S1 H5 108.181
H6 S2 H8 108.829 H6 S2 H9 108.829
H7 S3 H10 108.829 H7 S3 H11 108.829
H8 S2 H9 108.542 H10 S3 H11 108.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability