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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: HF/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 HF/cc-pCVTZ
 hartrees
Energy at 0K-871.489004
Energy at 298.15K-871.497019
HF Energy-871.489004
Nuclear repulsion energy191.169501
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 HF/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 2307 2107 0.23 682.65 0.00 0.00
2 A1 2300 2100 246.87 135.96 0.71 0.83
3 A1 2277 2079 93.01 102.66 0.36 0.53
4 A1 1035 945 76.16 3.82 0.69 0.82
5 A1 1017 928 39.40 23.88 0.66 0.79
6 A1 982 897 231.00 7.60 0.69 0.82
7 A1 615 562 9.64 6.14 0.59 0.74
8 A1 394 360 0.70 36.80 0.11 0.19
9 A1 107 97 1.82 1.89 0.58 0.73
10 A2 2295 2095 0.00 22.76 0.75 0.86
11 A2 1024 935 0.00 25.22 0.75 0.86
12 A2 764 698 0.00 10.90 0.75 0.86
13 A2 451 412 0.00 0.05 0.75 0.86
14 A2 84 77 0.00 0.02 0.75 0.86
15 B1 2301 2101 360.34 74.79 0.75 0.86
16 B1 2277 2079 35.80 186.69 0.75 0.86
17 B1 1028 938 105.58 0.53 0.75 0.86
18 B1 651 594 11.40 1.48 0.75 0.86
19 B1 343 313 28.25 0.00 0.75 0.86
20 B1 103 94 0.05 0.05 0.75 0.86
21 B2 2301 2101 244.20 32.49 0.75 0.86
22 B2 2297 2097 4.18 52.79 0.75 0.86
23 B2 1024 935 41.16 0.00 0.75 0.86
24 B2 975 890 400.37 0.35 0.75 0.86
25 B2 800 731 366.80 0.48 0.75 0.86
26 B2 484 442 24.84 3.21 0.75 0.86
27 B2 465 425 7.86 9.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 15350.3 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 14016.4 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 HF/cc-pCVTZ
ABC
0.30927 0.06438 0.05639

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.896
Si2 0.000 1.968 -0.422
Si3 0.000 -1.968 -0.422
H4 1.197 0.000 1.770
H5 -1.197 0.000 1.770
H6 0.000 3.171 0.438
H7 0.000 -3.171 0.438
H8 1.200 2.004 -1.286
H9 -1.200 2.004 -1.286
H10 -1.200 -2.004 -1.286
H11 1.200 -2.004 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36882.36881.48211.48213.20373.20373.19663.19663.19663.1966
Si22.36883.93583.17983.17981.47855.21001.47911.47914.23834.2383
Si32.36883.93583.17983.17985.21001.47854.23834.23831.47911.4791
H41.48213.17983.17982.39503.64163.64163.65414.37054.37053.6541
H51.48213.17983.17982.39503.64163.64164.37053.65413.65414.3705
H63.20371.47855.21003.64163.64166.34142.40242.40245.58475.5847
H73.20375.21001.47853.64163.64166.34145.58475.58472.40242.4024
H83.19661.47914.23833.65414.37052.40245.58472.40064.67214.0082
H93.19661.47914.23834.37053.65412.40245.58472.40064.00824.6721
H103.19664.23831.47914.37053.65415.58472.40244.67214.00822.4006
H113.19664.23831.47913.65414.37055.58472.40244.00824.67212.4006

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.617 S1 S2 H8 110.201
S1 S2 H9 110.201 S1 S3 H7 110.617
S1 S3 H10 110.201 S1 S3 H11 110.201
S2 S1 S3 112.353 S2 S1 H4 109.148
S2 S1 H5 109.148 S3 S1 H4 109.148
S3 S1 H5 109.148 H4 S1 H5 107.791
H6 S2 H8 108.639 H6 S2 H9 108.639
H7 S3 H10 108.639 H7 S3 H11 108.639
H8 S2 H9 108.488 H10 S3 H11 108.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.076      
2 Si 0.175      
3 Si 0.175      
4 H -0.050      
5 H -0.050      
6 H -0.052      
7 H -0.052      
8 H -0.055      
9 H -0.055      
10 H -0.055      
11 H -0.055      


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 0.060 0.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.902 0.000 0.000
y 0.000 -48.166 0.000
z 0.000 0.000 -47.696
Traceless
 xyz
x 1.029 0.000 0.000
y 0.000 -0.867 0.000
z 0.000 0.000 -0.162
Polar
3z2-r2-0.323
x2-y21.264
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.688 0.000 0.000
y 0.000 15.027 0.000
z 0.000 0.000 11.795


<r2> (average value of r2) Å2
<r2> 212.456
(<r2>)1/2 14.576