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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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=FULLultrafine/3-21G*
 hartrees
Energy at 0K-868.468449
Energy at 298.15K 
HF Energy-868.372516
Nuclear repulsion energy193.882556
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=FULLultrafine/3-21G*
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 2307 151.75      
2 A1 2297 2297 5.42      
3 A1 2277 2277 69.91      
4 A1 977 977 71.13      
5 A1 954 954 5.78      
6 A1 919 919 199.57      
7 A1 589 589 7.41      
8 A1 406 406 0.63      
9 A1 103 103 1.39      
10 A2 2305 2305 0.00      
11 A2 968 968 0.00      
12 A2 742 742 0.00      
13 A2 442 442 0.00      
14 A2 84 84 0.00      
15 B1 2309 2309 237.22      
16 B1 2287 2287 25.23      
17 B1 972 972 81.98      
18 B1 617 617 10.93      
19 B1 321 321 19.03      
20 B1 103 103 0.03      
21 B2 2305 2305 58.17      
22 B2 2292 2292 118.39      
23 B2 970 970 37.19      
24 B2 908 908 328.78      
25 B2 748 748 282.11      
26 B2 485 485 6.05      
27 B2 456 456 17.92      

Unscaled Zero Point Vibrational Energy (zpe) 15071.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15071.4 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 B2PLYP=FULLultrafine/3-21G*
ABC
0.30850 0.06773 0.05893

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.899
Si2 0.000 1.915 -0.421
Si3 0.000 -1.915 -0.421
H4 1.201 0.000 1.775
H5 -1.201 0.000 1.775
H6 0.000 3.144 0.411
H7 0.000 -3.144 0.411
H8 1.203 1.931 -1.290
H9 -1.203 1.931 -1.290
H10 -1.203 -1.931 -1.290
H11 1.203 -1.931 -1.290

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.32582.32581.48701.48703.18143.18143.15673.15673.15673.1567
Si22.32583.83033.15163.15161.48415.12701.48401.48404.12214.1221
Si32.32583.83033.15163.15165.12701.48414.12214.12211.48401.4840
H41.48703.15163.15162.40273.63133.63133.62254.34764.34763.6225
H51.48703.15163.15162.40273.63133.63134.34763.62253.62254.3476
H63.18141.48415.12703.63133.63136.28772.41132.41135.48565.4856
H73.18145.12701.48413.63133.63136.28775.48565.48562.41132.4113
H83.15671.48404.12213.62254.34762.41135.48562.40534.54903.8611
H93.15671.48404.12214.34763.62252.41135.48562.40533.86114.5490
H103.15674.12211.48404.34763.62255.48562.41134.54903.86112.4053
H113.15674.12211.48403.62254.34765.48562.41133.86114.54902.4053

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.316 S1 S2 H8 109.934
S1 S2 H9 109.934 S1 S3 H7 111.316
S1 S3 H10 109.934 S1 S3 H11 109.934
S2 S1 S3 110.863 S2 S1 H4 109.534
S2 S1 H5 109.534 S3 S1 H4 109.534
S3 S1 H5 109.534 H4 S1 H5 107.785
H6 S2 H8 108.660 H6 S2 H9 108.660
H7 S3 H10 108.660 H7 S3 H11 108.660
H8 S2 H9 108.267 H10 S3 H11 108.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability