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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-872.865105
Energy at 298.15K 
HF Energy-872.728095
Nuclear repulsion energy192.621619
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/6-31G(2df,p)
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 2262 2262 140.83      
2 A1 2254 2254 7.75      
3 A1 2234 2234 63.60      
4 A1 973 973 68.31      
5 A1 949 949 1.72      
6 A1 911 911 182.30      
7 A1 576 576 5.22      
8 A1 389 389 0.46      
9 A1 98 98 1.23      
10 A2 2260 2260 0.00      
11 A2 964 964 0.00      
12 A2 720 720 0.00      
13 A2 424 424 0.00      
14 A2 81 81 0.00      
15 B1 2265 2265 220.99      
16 B1 2242 2242 25.00      
17 B1 968 968 72.04      
18 B1 606 606 8.68      
19 B1 319 319 16.62      
20 B1 100 100 0.04      
21 B2 2261 2261 58.77      
22 B2 2250 2250 105.99      
23 B2 965 965 34.15      
24 B2 897 897 315.91      
25 B2 733 733 282.20      
26 B2 468 468 6.50      
27 B2 441 441 14.93      

Unscaled Zero Point Vibrational Energy (zpe) 14805.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14805.6 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/6-31G(2df,p)
ABC
0.30794 0.06621 0.05775

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.900
Si2 0.000 1.938 -0.423
Si3 0.000 -1.938 -0.423
H4 1.198 0.000 1.775
H5 -1.198 0.000 1.775
H6 0.000 3.157 0.419
H7 0.000 -3.157 0.419
H8 1.201 1.964 -1.288
H9 -1.201 1.964 -1.288
H10 -1.201 -1.964 -1.288
H11 1.201 -1.964 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34662.34661.48341.48343.19303.19303.17583.17583.17583.1758
Si22.34663.87703.16563.16561.48065.16411.48061.48064.17354.1735
Si32.34663.87703.16563.16565.16411.48064.17354.17351.48061.4806
H41.48343.16563.16562.39583.63823.63823.63834.35804.35803.6383
H51.48343.16563.16562.39583.63823.63824.35803.63833.63834.3580
H63.19301.48065.16413.63823.63826.31312.40422.40425.52935.5293
H73.19305.16411.48063.63823.63826.31315.52935.52932.40422.4042
H83.17581.48064.17353.63834.35802.40425.52932.40194.60353.9272
H93.17581.48064.17354.35803.63832.40425.52932.40193.92724.6035
H103.17584.17351.48064.35803.63835.52932.40424.60353.92722.4019
H113.17584.17351.48063.63834.35805.52932.40423.92724.60352.4019

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.052 S1 S2 H8 110.090
S1 S2 H9 110.090 S1 S3 H7 111.052
S1 S3 H10 110.090 S1 S3 H11 110.090
S2 S1 S3 111.392 S2 S1 H4 109.414
S2 S1 H5 109.414 S3 S1 H4 109.414
S3 S1 H5 109.414 H4 S1 H5 107.715
H6 S2 H8 108.564 H6 S2 H9 108.564
H7 S3 H10 108.564 H7 S3 H11 108.564
H8 S2 H9 108.415 H10 S3 H11 108.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability