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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD/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 CCSD/daug-cc-pVDZ
 hartrees
Energy at 0K-871.844039
Energy at 298.15K-871.851663
HF Energy-871.440359
Nuclear repulsion energy191.045728
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/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 2219 2219 124.70      
2 A1 2209 2209 34.78      
3 A1 2191 2191 74.65      
4 A1 951 951 70.76      
5 A1 931 931 1.88      
6 A1 890 890 201.19      
7 A1 567 567 6.72      
8 A1 387 387 0.61      
9 A1 94 94 1.50      
10 A2 2213 2213 0.00      
11 A2 945 945 0.00      
12 A2 710 710 0.00      
13 A2 420 420 0.00      
14 A2 72 72 0.00      
15 B1 2220 2220 261.14      
16 B1 2200 2200 15.40      
17 B1 950 950 77.01      
18 B1 599 599 9.76      
19 B1 321 321 21.80      
20 B1 96 96 0.07      
21 B2 2217 2217 101.92      
22 B2 2205 2205 82.52      
23 B2 944 944 38.86      
24 B2 879 879 310.98      
25 B2 720 720 303.35      
26 B2 463 463 8.99      
27 B2 436 436 18.56      

Unscaled Zero Point Vibrational Energy (zpe) 14525.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14525.2 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 CCSD/daug-cc-pVDZ
ABC
0.29703 0.06575 0.05708

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.921
Si2 0.000 1.945 -0.431
Si3 0.000 -1.945 -0.431
H4 1.213 0.000 1.799
H5 -1.213 0.000 1.799
H6 0.000 3.185 0.404
H7 0.000 -3.185 0.404
H8 1.214 1.952 -1.305
H9 -1.214 1.952 -1.305
H10 -1.214 -1.952 -1.305
H11 1.214 -1.952 -1.305

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36882.36881.49781.49783.22643.22643.19993.19993.19993.1999
Si22.36883.88993.19843.19841.49475.19721.49551.49554.17444.1744
Si32.36883.88993.19843.19845.19721.49474.17444.17441.49551.4955
H41.49783.19843.19842.42663.68263.68263.66694.39744.39743.6669
H51.49783.19843.19842.42663.68263.68264.39743.66693.66694.3974
H63.22641.49475.19723.68263.68266.36942.43122.43125.54825.5482
H73.22645.19721.49473.68263.68266.36945.54825.54822.43122.4312
H83.19991.49554.17443.66694.39742.43125.54822.42804.59813.9048
H93.19991.49554.17444.39743.66692.43125.54822.42803.90484.5981
H103.19994.17441.49554.39743.66695.54822.43124.59813.90482.4280
H113.19994.17441.49553.66694.39745.54822.43123.90484.59812.4280

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.231 S1 S2 H8 109.723
S1 S2 H9 109.723 S1 S3 H7 111.231
S1 S3 H10 109.723 S1 S3 H11 109.723
S2 S1 S3 110.381 S2 S1 H4 109.556
S2 S1 H5 109.556 S3 S1 H4 109.556
S3 S1 H5 109.556 H4 S1 H5 108.202
H6 S2 H8 108.789 H6 S2 H9 108.789
H7 S3 H10 108.789 H7 S3 H11 108.789
H8 S2 H9 108.533 H10 S3 H11 108.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability