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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: PBEPBE/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/cc-pCVTZ
 hartrees
Energy at 0K-872.847347
Energy at 298.15K-872.854708
HF Energy-872.847347
Nuclear repulsion energy191.696299
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 PBEPBE/cc-pCVTZ
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 2155 2155 119.75      
2 A1 2141 2141 6.36      
3 A1 2122 2122 51.54      
4 A1 909 909 59.06      
5 A1 883 883 0.04      
6 A1 843 843 149.77      
7 A1 539 539 3.94      
8 A1 373 373 0.44      
9 A1 90 90 1.03      
10 A2 2154 2154 0.00      
11 A2 901 901 0.00      
12 A2 678 678 0.00      
13 A2 397 397 0.00      
14 A2 73 73 0.00      
15 B1 2158 2158 187.99      
16 B1 2134 2134 18.29      
17 B1 906 906 56.07      
18 B1 565 565 7.72      
19 B1 298 298 13.46      
20 B1 89 89 0.05      
21 B2 2153 2153 47.31      
22 B2 2137 2137 96.08      
23 B2 903 903 29.09      
24 B2 829 829 273.46      
25 B2 678 678 257.11      
26 B2 448 448 4.07      
27 B2 411 411 13.76      

Unscaled Zero Point Vibrational Energy (zpe) 13984.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13984.1 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 PBEPBE/cc-pCVTZ
ABC
0.30582 0.06573 0.05738

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.900
Si2 0.000 1.945 -0.423
Si3 0.000 -1.945 -0.423
H4 1.211 0.000 1.786
H5 -1.211 0.000 1.786
H6 0.000 3.176 0.430
H7 0.000 -3.176 0.430
H8 1.214 1.972 -1.298
H9 -1.214 1.972 -1.298
H10 -1.214 -1.972 -1.298
H11 1.214 -1.972 -1.298

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35142.35141.50081.50083.21073.21073.19303.19303.19303.1930
Si22.35143.88903.18213.18211.49775.19101.49751.49754.19314.1931
Si32.35143.88903.18213.18215.19101.49774.19314.19311.49751.4975
H41.50083.18213.18212.42203.65983.65983.66114.39164.39163.6611
H51.50083.18213.18212.42203.65983.65984.39163.66113.66114.3916
H63.21071.49775.19103.65983.65986.35222.43112.43115.56475.5647
H73.21075.19101.49773.65983.65986.35225.56475.56472.43112.4311
H83.19301.49754.19313.66114.39162.43115.56472.42874.63213.9443
H93.19301.49754.19314.39163.66112.43115.56472.42873.94434.6321
H103.19304.19311.49754.39163.66115.56472.43114.63213.94432.4287
H113.19304.19311.49753.66114.39165.56472.43113.94434.63212.4287

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.105 S1 S2 H8 110.128
S1 S2 H9 110.128 S1 S3 H7 111.105
S1 S3 H10 110.128 S1 S3 H11 110.128
S2 S1 S3 111.575 S2 S1 H4 109.397
S2 S1 H5 109.397 S3 S1 H4 109.397
S3 S1 H5 109.397 H4 S1 H5 107.592
H6 S2 H8 108.520 H6 S2 H9 108.520
H7 S3 H10 108.520 H7 S3 H11 108.520
H8 S2 H9 108.370 H10 S3 H11 108.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.018      
2 Si 0.021      
3 Si 0.021      
4 H -0.011      
5 H -0.011      
6 H -0.006      
7 H -0.006      
8 H -0.007      
9 H -0.007      
10 H -0.007      
11 H -0.007      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.063 0.063
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.939 0.000 0.000
y 0.000 -46.887 0.000
z 0.000 0.000 -46.549
Traceless
 xyz
x 0.778 0.000 0.000
y 0.000 -0.642 0.000
z 0.000 0.000 -0.136
Polar
3z2-r2-0.272
x2-y20.947
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.639 0.000 0.000
y 0.000 17.417 0.000
z 0.000 0.000 13.094


<r2> (average value of r2) Å2
<r2> 209.275
(<r2>)1/2 14.466