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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-872.829571
Energy at 298.15K 
HF Energy-872.719327
Nuclear repulsion energy192.437307
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/6-31+G**
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 2282 2282 189.01      
2 A1 2273 2273 18.60      
3 A1 2249 2249 91.80      
4 A1 980 980 82.29      
5 A1 955 955 6.30      
6 A1 920 920 207.89      
7 A1 583 583 9.03      
8 A1 394 394 0.86      
9 A1 102 102 1.91      
10 A2 2278 2278 0.00      
11 A2 970 970 0.00      
12 A2 728 728 0.00      
13 A2 433 433 0.00      
14 A2 83 83 0.00      
15 B1 2284 2284 312.25      
16 B1 2258 2258 40.01      
17 B1 974 974 87.80      
18 B1 614 614 11.75      
19 B1 327 327 27.83      
20 B1 102 102 0.05      
21 B2 2280 2280 93.01      
22 B2 2267 2267 126.46      
23 B2 971 971 36.11      
24 B2 908 908 352.06      
25 B2 748 748 341.41      
26 B2 477 477 7.51      
27 B2 452 452 22.01      

Unscaled Zero Point Vibrational Energy (zpe) 14944.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14944.4 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/6-31+G**
ABC
0.31432 0.06544 0.05738

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.885
Si2 0.000 1.951 -0.417
Si3 0.000 -1.951 -0.417
H4 1.198 0.000 1.762
H5 -1.198 0.000 1.762
H6 0.000 3.157 0.442
H7 0.000 -3.157 0.442
H8 1.202 1.986 -1.282
H9 -1.202 1.986 -1.282
H10 -1.202 -1.986 -1.282
H11 1.202 -1.986 -1.282

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34522.34521.48461.48463.18823.18823.17593.17593.17593.1759
Si22.34523.90123.16013.16011.48135.17961.48161.48164.20594.2059
Si32.34523.90123.16013.16015.17961.48134.20594.20591.48161.4816
H41.48463.16013.16012.39663.62563.62563.63444.35554.35553.6344
H51.48463.16013.16012.39663.62563.62564.35553.63443.63444.3555
H63.18821.48135.17963.62563.62566.31462.40652.40655.55625.5562
H73.18825.17961.48133.62563.62566.31465.55625.55622.40652.4065
H83.17591.48164.20593.63444.35552.40655.55622.40404.64273.9718
H93.17591.48164.20594.35553.63442.40655.55622.40403.97184.6427
H103.17594.20591.48164.35553.63445.55622.40654.64273.97182.4040
H113.17594.20591.48163.63444.35555.55622.40653.97184.64272.4040

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.828 S1 S2 H8 110.127
S1 S2 H9 110.127 S1 S3 H7 110.828
S1 S3 H10 110.127 S1 S3 H11 110.127
S2 S1 S3 112.556 S2 S1 H4 109.132
S2 S1 H5 109.132 S3 S1 H4 109.132
S3 S1 H5 109.132 H4 S1 H5 107.634
H6 S2 H8 108.627 H6 S2 H9 108.627
H7 S3 H10 108.627 H7 S3 H11 108.627
H8 S2 H9 108.447 H10 S3 H11 108.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability