WebMO Job Summary

509662: C3H9B borane + propene TS, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C3H9B
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -144.538993843 Hartree
ZPE 0.112427 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -144.421385 Hartree
Enthalpy -144.420441 Hartree
Free Energy -144.453602 Hartree
Cv 18.771 cal/mol-K
Entropy 69.795 cal/mol-K
Dipole Moment 2.9563 Debye
Server batch (522702)
CPU time 1121.2 sec

Geometry Sequence Energies

Step Energy  
0 -144.524362368  
1 -144.538128761  
2 -144.538806876  
3 -144.538938325  
4 -144.538969567  
5 -144.538968496  
6 -144.538961491  
7 -144.538964117  
8 -144.539025314  
9 -144.538980379  
10 -144.538988656  
11 -144.538993349  
12 -144.538993843  
13 -144.538993843  
14 -144.538993843  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.07670 0.43619176037
b 5.89591 0.19666638845
c 4.99131 0.16649218040

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -347.7501 76.1663
2 A 213.8341 2.4994
3 A 232.9928 4.5266
4 A 388.7727 0.8029
5 A 441.3702 9.1111
6 A 576.4508 11.8237
7 A 716.0213 2.1983
8 A 797.0783 3.2197
9 A 885.6221 3.7340
10 A 929.2076 9.8446
11 A 962.2777 6.7376
12 A 1015.8140 13.1331
13 A 1050.8998 5.8763
14 A 1089.1693 27.3307
15 A 1142.6707 5.2593
16 A 1170.8825 12.7051
17 A 1186.9258 36.0016
18 A 1221.3409 3.8518
19 A 1293.4984 5.1990
20 A 1429.4839 2.5047
21 A 1462.5819 5.6296
22 A 1511.4072 8.0200
23 A 1522.4788 6.0151
24 A 1572.8685 6.3920
25 A 2384.9328 32.8160
26 A 2559.4055 66.3382
27 A 2660.0460 108.6428
28 A 3052.6112 15.0297
29 A 3119.4102 11.7112
30 A 3144.5726 9.8136
31 A 3172.4275 3.5151
32 A 3184.8409 6.6562
33 A 3257.8885 5.2298
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)