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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: HF/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-871.482526
Energy at 298.15K-871.490518
HF Energy-871.482526
Nuclear repulsion energy190.937391
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-pVTZ
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 2308 2100 0.01 685.25 0.00 0.01
2 A1 2302 2095 245.93 143.32 0.67 0.80
3 A1 2278 2073 94.74 103.08 0.36 0.53
4 A1 1034 941 78.02 4.07 0.70 0.83
5 A1 1015 924 35.19 24.67 0.66 0.80
6 A1 980 892 232.56 7.41 0.69 0.81
7 A1 615 559 9.52 6.29 0.59 0.74
8 A1 394 359 0.68 37.29 0.11 0.19
9 A1 107 97 1.80 1.91 0.58 0.73
10 A2 2296 2090 0.00 23.08 0.75 0.86
11 A2 1023 931 0.00 26.05 0.75 0.86
12 A2 764 695 0.00 11.21 0.75 0.86
13 A2 451 411 0.00 0.06 0.75 0.86
14 A2 83 76 0.00 0.02 0.75 0.86
15 B1 2303 2096 361.57 76.21 0.75 0.86
16 B1 2279 2074 35.87 190.88 0.75 0.86
17 B1 1027 934 105.05 0.50 0.75 0.86
18 B1 650 592 11.28 1.45 0.75 0.86
19 B1 343 312 27.90 0.00 0.75 0.86
20 B1 101 92 0.05 0.05 0.75 0.86
21 B2 2301 2094 248.30 47.09 0.75 0.86
22 B2 2298 2091 0.13 40.10 0.75 0.86
23 B2 1024 932 41.19 0.00 0.75 0.86
24 B2 973 885 397.96 0.33 0.75 0.86
25 B2 798 726 368.36 0.49 0.75 0.86
26 B2 484 440 24.32 3.39 0.75 0.86
27 B2 465 423 8.14 9.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 15346.6 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 13966.9 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-pVTZ
ABC
0.30844 0.06424 0.05627

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.897
Si2 0.000 1.970 -0.423
Si3 0.000 -1.970 -0.423
H4 1.199 0.000 1.772
H5 -1.199 0.000 1.772
H6 0.000 3.174 0.439
H7 0.000 -3.174 0.439
H8 1.202 2.006 -1.287
H9 -1.202 2.006 -1.287
H10 -1.202 -2.006 -1.287
H11 1.202 -2.006 -1.287

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37152.37151.48441.48443.20743.20743.20053.20053.20053.2005
Si22.37153.93993.18383.18381.48085.21611.48131.48134.24284.2428
Si32.37153.93993.18383.18385.21611.48084.24284.24281.48131.4813
H41.48443.18383.18382.39873.64603.64603.65854.37634.37633.6585
H51.48443.18383.18382.39873.64603.64604.37633.65853.65854.3763
H63.20741.48085.21613.64603.64606.34892.40632.40635.59125.5912
H73.20745.21611.48083.64603.64606.34895.59125.59122.40632.4063
H83.20051.48134.24283.65854.37632.40635.59122.40454.67744.0120
H93.20051.48134.24284.37633.65852.40635.59122.40454.01204.6774
H103.20054.24281.48134.37633.65855.59122.40634.67744.01202.4045
H113.20054.24281.48133.65854.37635.59122.40634.01204.67742.4045

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.600 S1 S2 H8 110.193
S1 S2 H9 110.193 S1 S3 H7 110.600
S1 S3 H10 110.193 S1 S3 H11 110.193
S2 S1 S3 112.342 S2 S1 H4 109.148
S2 S1 H5 109.148 S3 S1 H4 109.148
S3 S1 H5 109.148 H4 S1 H5 107.801
H6 S2 H8 108.650 H6 S2 H9 108.650
H7 S3 H10 108.650 H7 S3 H11 108.650
H8 S2 H9 108.502 H10 S3 H11 108.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.048      
2 Si 0.127      
3 Si 0.127      
4 H -0.037      
5 H -0.037      
6 H -0.037      
7 H -0.037      
8 H -0.038      
9 H -0.038      
10 H -0.038      
11 H -0.038      


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 0.059 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.964 0.000 0.000
y 0.000 -48.218 0.000
z 0.000 0.000 -47.754
Traceless
 xyz
x 1.022 0.000 0.000
y 0.000 -0.859 0.000
z 0.000 0.000 -0.163
Polar
3z2-r2-0.326
x2-y21.254
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.723 0.000 0.000
y 0.000 15.077 0.000
z 0.000 0.000 11.835


<r2> (average value of r2) Å2
<r2> 212.905
(<r2>)1/2 14.591