WebMO Job Summary

513544: C5H9NBr(-1) S-2-bromobutane + cyanide TS in acetonitrile, Transition State Optimization & - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(Cartesian,TS,NoEigenTest,CalcFC) SCRF=(PCM,Solv
Stoichiometry C5H9BrN(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2822.48730691 Hartree
ZPE 0.128420 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2822.348821 Hartree
Enthalpy -2822.347877 Hartree
Free Energy -2822.396054 Hartree
Cv 31.941 cal/mol-K
Entropy 101.398 cal/mol-K
Dipole Moment 7.4430 Debye
Server batch (526584)
CPU time 5530.3 sec

Geometry Sequence Energies

Step Energy  
0 -2822.48708189  
1 -2822.48724692  
2 -2822.48723974  
3 -2822.48715549  
4 -2822.48715211  
5 -2822.48719693  
6 -2822.48701567  
7 -2822.48723717  
8 -2822.48729482  
9 -2822.48730279  
10 -2822.48730379  
11 -2822.48730616  
12 -2822.48730649  
13 -2822.48730716  
14 -2822.48730687  
15 -2822.48730691  
16 -2822.48730691  
17 -2822.48730691  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.58364 0.08618095389
b 0.72715 0.02425511318
c 0.63973 0.02133909586

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -403.1291 1171.3559
2 A 51.7877 10.7557
3 A 58.4111 10.9155
4 A 108.7796 0.4577
5 A 140.1546 12.5838
6 A 153.0979 7.0507
7 A 170.6493 5.3527
8 A 195.2881 6.3384
9 A 233.4601 0.3559
10 A 297.7907 3.4688
11 A 311.2894 3.0397
12 A 357.7492 47.3860
13 A 445.1686 1.1948
14 A 769.6692 41.8900
15 A 849.6623 10.7365
16 A 955.9950 33.6412
17 A 1003.6086 12.1963
18 A 1009.9240 65.6156
19 A 1039.4335 7.3232
20 A 1103.2891 86.2401
21 A 1107.5832 13.5030
22 A 1178.2692 10.0112
23 A 1299.9319 19.5377
24 A 1320.4522 6.6272
25 A 1412.5894 1.5724
26 A 1421.5769 17.1802
27 A 1442.6692 11.2438
28 A 1484.1772 10.8786
29 A 1498.8987 1.5501
30 A 1507.8641 13.0697
31 A 1515.4869 4.4092
32 A 1531.7447 4.6111
33 A 2186.9815 1.1057
34 A 3052.3331 37.6918
35 A 3067.8508 15.7183
36 A 3076.8090 19.4929
37 A 3096.0562 27.0838
38 A 3121.7919 49.9267
39 A 3129.2134 42.9632
40 A 3142.5520 47.5506
41 A 3158.2718 25.3035
42 A 3361.3787 1.7492
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU