WebMO Job Summary

513543: C5H9NBr(-1) 1-bromobutane and cyanide TS in acetonitrile, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Ace
Stoichiometry C5H9BrN(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2822.48820172 Hartree
ZPE 0.129216 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2822.349240 Hartree
Enthalpy -2822.348295 Hartree
Free Energy -2822.396451 Hartree
Cv 30.939 cal/mol-K
Entropy 101.353 cal/mol-K
Dipole Moment 8.9321 Debye
Server batch (526583)
CPU time 4345.8 sec

Geometry Sequence Energies

Step Energy  
0 -2822.48832658  
1 -2822.48869354  
2 -2822.48772609  
3 -2822.48795000  
4 -2822.48797540  
5 -2822.48810356  
6 -2822.48819216  
7 -2822.48819597  
8 -2822.48819698  
9 -2822.48819862  
10 -2822.48819998  
11 -2822.48820119  
12 -2822.48820124  
13 -2822.48820094  
14 -2822.48820113  
15 -2822.48820172  
16 -2822.48820172  
17 -2822.48820172  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.54300 0.05146893989
b 0.78544 0.02619945829
c 0.53943 0.01799344799

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -421.9128 1373.6576
2 A 45.4814 5.9440
3 A 66.0988 7.2319
4 A 81.9444 7.9352
5 A 102.1871 0.7465
6 A 168.1286 7.5293
7 A 187.9236 1.9730
8 A 220.6048 3.7812
9 A 242.5358 3.2928
10 A 302.8403 4.8552
11 A 354.6354 31.5106
12 A 454.9758 3.6002
13 A 746.1513 23.3574
14 A 831.4630 0.7631
15 A 875.0774 8.4496
16 A 946.9407 3.8599
17 A 980.3637 6.4046
18 A 1016.8984 92.4958
19 A 1030.3731 20.5594
20 A 1067.5744 9.9175
21 A 1122.2913 64.9225
22 A 1170.6431 2.1164
23 A 1273.6283 11.7364
24 A 1332.5476 2.6844
25 A 1337.4126 4.9370
26 A 1412.3997 1.1210
27 A 1434.1344 0.6737
28 A 1468.2137 0.6561
29 A 1493.3322 13.5045
30 A 1514.5000 0.9656
31 A 1519.6835 7.5543
32 A 1532.1905 6.9861
33 A 2191.9966 0.5039
34 A 3035.2809 34.2167
35 A 3038.7922 42.7499
36 A 3070.2804 6.5809
37 A 3073.3131 28.5202
38 A 3100.7906 28.2889
39 A 3108.4567 62.4220
40 A 3112.7493 125.9724
41 A 3269.1807 6.2460
42 A 3385.2534 0.4981
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT