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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G
 hartrees
Energy at 0K-862.779533
Energy at 298.15K 
HF Energy-862.737332
Nuclear repulsion energy199.114294
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/STO-3G
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 2746 2746 33.83      
2 A1 2694 2694 20.15      
3 A1 2693 2693 1.25      
4 A1 1169 1169 119.20      
5 A1 1156 1156 0.11      
6 A1 1096 1096 220.66      
7 A1 692 692 17.89      
8 A1 497 497 3.43      
9 A1 138 138 2.61      
10 A2 2746 2746 0.00      
11 A2 1160 1160 0.00      
12 A2 882 882 0.00      
13 A2 573 573 0.00      
14 A2 74 74 0.00      
15 B1 2747 2747 57.35      
16 B1 2727 2727 12.89      
17 B1 1162 1162 107.23      
18 B1 720 720 19.27      
19 B1 429 429 37.17      
20 B1 84 84 0.03      
21 B2 2746 2746 13.13      
22 B2 2693 2693 19.23      
23 B2 1163 1163 35.02      
24 B2 1080 1080 343.65      
25 B2 906 906 400.97      
26 B2 614 614 6.95      
27 B2 586 586 28.47      

Unscaled Zero Point Vibrational Energy (zpe) 17986.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17986.5 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/STO-3G
ABC
0.34713 0.06938 0.06123

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.833
Si2 0.000 1.893 -0.393
Si3 0.000 -1.893 -0.393
H4 1.152 0.000 1.699
H5 -1.152 0.000 1.699
H6 0.000 3.060 0.450
H7 0.000 -3.060 0.450
H8 1.161 1.965 -1.241
H9 -1.161 1.965 -1.241
H10 -1.161 -1.965 -1.241
H11 1.161 -1.965 -1.241

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.25442.25441.44201.44203.08403.08403.08413.08413.08413.0841
Si22.25443.78513.04723.04721.44015.02401.44031.44034.11734.1173
Si32.25443.78513.04723.04725.02401.44014.11734.11731.44031.4403
H41.44203.04723.04722.30503.50043.50043.53684.22654.22653.5368
H51.44203.04723.04722.30503.50043.50044.22653.53683.53684.2265
H63.08401.44015.02403.50043.50046.12042.32582.32585.42835.4283
H73.08405.02401.44013.50043.50046.12045.42835.42832.32582.3258
H83.08411.44034.11733.53684.22652.32585.42832.32294.56573.9306
H93.08411.44034.11734.22653.53682.32585.42832.32293.93064.5657
H103.08414.11731.44034.22653.53685.42832.32584.56573.93062.3229
H113.08414.11731.44033.53684.22655.42832.32583.93064.56572.3229

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.258 S1 S2 H8 111.259
S1 S2 H9 111.259 S1 S3 H7 111.258
S1 S3 H10 111.259 S1 S3 H11 111.259
S2 S1 S3 114.170 S2 S1 H4 109.063
S2 S1 H5 109.063 S3 S1 H4 109.063
S3 S1 H5 109.063 H4 S1 H5 106.109
H6 S2 H8 107.693 H6 S2 H9 107.693
H7 S3 H10 107.693 H7 S3 H11 107.693
H8 S2 H9 107.492 H10 S3 H11 107.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability