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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-872.935736
Energy at 298.15K-872.943465
HF Energy-872.806161
Nuclear repulsion energy192.594401
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 B2PLYP/cc-pV(T+d)Z
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 2246 2246 140.03      
2 A1 2239 2239 16.54      
3 A1 2216 2216 65.38      
4 A1 972 972 74.70      
5 A1 947 947 2.35      
6 A1 909 909 193.77      
7 A1 575 575 6.33      
8 A1 387 387 0.55      
9 A1 97 97 1.38      
10 A2 2242 2242 0.00      
11 A2 964 964 0.00      
12 A2 719 719 0.00      
13 A2 425 425 0.00      
14 A2 91 91 0.00      
15 B1 2247 2247 233.75      
16 B1 2223 2223 26.07      
17 B1 968 968 78.24      
18 B1 604 604 9.57      
19 B1 320 320 20.10      
20 B1 107 107 0.05      
21 B2 2244 2244 77.90      
22 B2 2234 2234 94.82      
23 B2 964 964 37.63      
24 B2 897 897 332.19      
25 B2 732 732 296.23      
26 B2 466 466 8.65      
27 B2 440 440 15.81      

Unscaled Zero Point Vibrational Energy (zpe) 14737.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14737.7 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 B2PLYP/cc-pV(T+d)Z
ABC
0.30890 0.06607 0.05767

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.898
Si2 0.000 1.941 -0.422
Si3 0.000 -1.941 -0.422
H4 1.198 0.000 1.771
H5 -1.198 0.000 1.771
H6 0.000 3.156 0.422
H7 0.000 -3.156 0.422
H8 1.201 1.965 -1.286
H9 -1.201 1.965 -1.286
H10 -1.201 -1.965 -1.286
H11 1.201 -1.965 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34732.34731.48251.48253.19163.19163.17413.17413.17413.1741
Si22.34733.88213.16443.16441.47925.16631.47951.47954.17714.1771
Si32.34733.88213.16443.16445.16631.47924.17714.17711.47951.4795
H41.48253.16443.16442.39583.63533.63533.63484.35484.35483.6348
H51.48253.16443.16442.39583.63533.63534.35483.63483.63484.3548
H63.19161.47925.16633.63533.63536.31172.40342.40345.53055.5305
H73.19165.16631.47923.63533.63536.31175.53055.53052.40342.4034
H83.17411.47954.17713.63484.35482.40345.53052.40134.60623.9308
H93.17411.47954.17714.35483.63482.40345.53052.40133.93084.6062
H103.17414.17711.47954.35483.63485.53052.40344.60623.93082.4013
H113.17414.17711.47953.63484.35485.53052.40343.93084.60622.4013

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.995 S1 S2 H8 110.003
S1 S2 H9 110.003 S1 S3 H7 110.995
S1 S3 H10 110.003 S1 S3 H11 110.003
S2 S1 S3 111.567 S2 S1 H4 109.348
S2 S1 H5 109.348 S3 S1 H4 109.348
S3 S1 H5 109.348 H4 S1 H5 107.804
H6 S2 H8 108.648 H6 S2 H9 108.648
H7 S3 H10 108.648 H7 S3 H11 108.648
H8 S2 H9 108.487 H10 S3 H11 108.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.078      
2 Si 0.143      
3 Si 0.143      
4 H -0.047      
5 H -0.047      
6 H -0.045      
7 H -0.045      
8 H -0.045      
9 H -0.045      
10 H -0.045      
11 H -0.045      


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 0.071 0.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.347 0.000 0.000
y 0.000 -47.428 0.000
z 0.000 0.000 -47.056
Traceless
 xyz
x 0.894 0.000 0.000
y 0.000 -0.726 0.000
z 0.000 0.000 -0.168
Polar
3z2-r2-0.336
x2-y21.080
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.038 0.000 0.000
y 0.000 16.087 0.000
z 0.000 0.000 12.335


<r2> (average value of r2) Å2
<r2> 208.344
(<r2>)1/2 14.434