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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-873.101935
Energy at 298.15K-873.109208
HF Energy-873.101935
Nuclear repulsion energy188.377435
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 BLYP/6-31G
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 2117 2101 217.91      
2 A1 2092 2076 3.42      
3 A1 2077 2061 93.22      
4 A1 906 899 67.63      
5 A1 884 878 4.45      
6 A1 834 827 142.91      
7 A1 539 535 6.60      
8 A1 354 352 0.48      
9 A1 101 100 1.15      
10 A2 2116 2100 0.00      
11 A2 897 891 0.00      
12 A2 688 683 0.00      
13 A2 420 417 0.00      
14 A2 49 48 0.00      
15 B1 2123 2107 353.02      
16 B1 2096 2080 24.20      
17 B1 902 895 60.47      
18 B1 566 562 8.47      
19 B1 314 312 16.15      
20 B1 72 71 0.03      
21 B2 2115 2099 70.52      
22 B2 2086 2070 157.69      
23 B2 902 895 27.91      
24 B2 818 812 265.69      
25 B2 690 685 303.40      
26 B2 444 441 10.81      
27 B2 423 420 6.13      

Unscaled Zero Point Vibrational Energy (zpe) 13812.7 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13707.7 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 BLYP/6-31G
ABC
0.30551 0.06233 0.05481

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.894
Si2 0.000 1.998 -0.422
Si3 0.000 -1.998 -0.422
H4 1.217 0.000 1.799
H5 -1.217 0.000 1.799
H6 0.000 3.226 0.463
H7 0.000 -3.226 0.463
H8 1.224 2.054 -1.309
H9 -1.224 2.054 -1.309
H10 -1.224 -2.054 -1.309
H11 1.224 -2.054 -1.309

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.39252.39251.51611.51613.25453.25453.25123.25123.25123.2512
Si22.39253.99663.22533.22531.51305.29841.51271.51274.32534.3253
Si32.39253.99663.22533.22535.29841.51304.32534.32531.51271.5127
H41.51613.22533.22532.43333.69733.69733.72494.45334.45333.7249
H51.51613.22533.22532.43333.69733.69734.45333.72493.72494.4533
H63.25451.51305.29843.69733.69736.45162.45142.45145.70235.7023
H73.25455.29841.51303.69733.69736.45165.70235.70232.45142.4514
H83.25121.51274.32533.72494.45332.45145.70232.44814.78264.1085
H93.25121.51274.32534.45333.72492.45145.70232.44814.10854.7826
H103.25124.32531.51274.45333.72495.70232.45144.78264.10852.4481
H113.25124.32531.51273.72494.45335.70232.45144.10854.78262.4481

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.868 S1 S2 H8 110.693
S1 S2 H9 110.693 S1 S3 H7 110.868
S1 S3 H10 110.693 S1 S3 H11 110.693
S2 S1 S3 113.283 S2 S1 H4 109.153
S2 S1 H5 109.153 S3 S1 H4 109.153
S3 S1 H5 109.153 H4 S1 H5 106.736
H6 S2 H8 108.227 H6 S2 H9 108.227
H7 S3 H10 108.227 H7 S3 H11 108.227
H8 S2 H9 108.030 H10 S3 H11 108.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.112      
2 Si 0.247      
3 Si 0.247      
4 H -0.074      
5 H -0.074      
6 H -0.077      
7 H -0.077      
8 H -0.076      
9 H -0.076      
10 H -0.076      
11 H -0.076      


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 0.035 0.035
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.572 0.000 0.000
y 0.000 -47.671 0.000
z 0.000 0.000 -47.244
Traceless
 xyz
x 0.886 0.000 0.000
y 0.000 -0.763 0.000
z 0.000 0.000 -0.123
Polar
3z2-r2-0.246
x2-y21.099
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.624 0.000 0.000
y 0.000 15.567 0.000
z 0.000 0.000 11.194


<r2> (average value of r2) Å2
<r2> 217.825
(<r2>)1/2 14.759