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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-872.865101
Energy at 298.15K-872.872785
HF Energy-872.728091
Nuclear repulsion energy192.627380
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=FULL/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 2260 2260 140.41      
2 A1 2252 2252 7.67      
3 A1 2230 2230 63.69      
4 A1 973 973 68.16      
5 A1 949 949 1.85      
6 A1 911 911 182.52      
7 A1 576 576 5.25      
8 A1 390 390 0.46      
9 A1 98 98 1.24      
10 A2 2258 2258 0.00      
11 A2 965 965 0.00      
12 A2 721 721 0.00      
13 A2 425 425 0.00      
14 A2 83 83 0.00      
15 B1 2262 2262 219.49      
16 B1 2238 2238 26.48      
17 B1 969 969 71.99      
18 B1 607 607 8.73      
19 B1 319 319 16.56      
20 B1 101 101 0.04      
21 B2 2258 2258 58.47      
22 B2 2247 2247 106.13      
23 B2 965 965 34.23      
24 B2 898 898 315.07      
25 B2 734 734 283.04      
26 B2 468 468 6.55      
27 B2 441 441 14.58      

Unscaled Zero Point Vibrational Energy (zpe) 14796.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14796.5 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=FULL/6-31G(2df,p)
ABC
0.30782 0.06623 0.05776

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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 1.963 -1.288
H9 -1.201 1.963 -1.288
H10 -1.201 -1.963 -1.288
H11 1.201 -1.963 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34662.34661.48341.48343.19303.19303.17573.17573.17573.1757
Si22.34663.87643.16583.16581.48065.16371.48061.48064.17264.1726
Si32.34663.87643.16583.16585.16371.48064.17264.17261.48061.4806
H41.48343.16583.16582.39573.63853.63853.63854.35804.35803.6385
H51.48343.16583.16582.39573.63853.63854.35803.63853.63854.3580
H63.19301.48065.16373.63853.63856.31302.40422.40425.52865.5286
H73.19305.16371.48063.63853.63856.31305.52865.52862.40422.4042
H83.17571.48064.17263.63854.35802.40425.52862.40184.60243.9260
H93.17571.48064.17264.35803.63852.40425.52862.40183.92604.6024
H103.17574.17261.48064.35803.63855.52862.40424.60243.92602.4018
H113.17574.17261.48063.63854.35805.52862.40423.92604.60242.4018

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.057 S1 S2 H8 110.086
S1 S2 H9 110.086 S1 S3 H7 111.057
S1 S3 H10 110.086 S1 S3 H11 110.086
S2 S1 S3 111.370 S2 S1 H4 109.422
S2 S1 H5 109.422 S3 S1 H4 109.422
S3 S1 H5 109.422 H4 S1 H5 107.707
H6 S2 H8 108.569 H6 S2 H9 108.569
H7 S3 H10 108.569 H7 S3 H11 108.569
H8 S2 H9 108.408 H10 S3 H11 108.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability