WebMO Job Summary

402267: C5H9Br 1-bromo-3-methyl-2-butene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H9Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2767.64888798 Hartree
ZPE 0.127813 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2767.513117 Hartree
Enthalpy -2767.512173 Hartree
Free Energy -2767.555538 Hartree
Cv 26.724 cal/mol-K
Entropy 91.268 cal/mol-K
Dipole Moment 2.8454 Debye
Server batch (413437)
CPU time 717.6 sec

Geometry Sequence Energies

Step Energy  
0 -2767.62632224  
1 -2767.64207949  
2 -2767.64441950  
3 -2767.64711111  
4 -2767.64810213  
5 -2767.64858309  
6 -2767.64869580  
7 -2767.64874411  
8 -2767.64878015  
9 -2767.64881764  
10 -2767.64883051  
11 -2767.64885960  
12 -2767.64887401  
13 -2767.64885540  
14 -2767.64888211  
15 -2767.64888815  
16 -2767.64888731  
17 -2767.64888804  
18 -2767.64888798  
19 -2767.64888798  
20 -2767.64888798  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.48593 0.18299092768
b 0.85879 0.02864615093
c 0.82352 0.02746967037

Partial Charges

Atom Symbol Charge
1 C -0.508321  
2 C 0.201031  
3 C -0.514935  
4 H 0.160261  
5 H 0.159035  
6 H 0.165218  
7 C -0.144736  
8 C -0.339247  
9 Br -0.170107  
10 H 0.193515  
11 H 0.188984  
12 H 0.133886  
13 H 0.158951  
14 H 0.160222  
15 H 0.156243  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 28.0071 0.3996
2 A 97.4458 1.2218
3 A 122.7896 0.4908
4 A 188.1321 0.7379
5 A 295.0075 4.8439
6 A 305.2001 2.5006
7 A 396.6244 0.5913
8 A 457.0284 13.4728
9 A 518.2313 5.8220
10 A 583.1077 48.4778
11 A 771.6924 3.3589
12 A 878.6335 17.5424
13 A 899.8091 2.4207
14 A 974.5840 0.0742
15 A 1022.6812 2.5561
16 A 1044.5369 12.8494
17 A 1116.6568 1.0755
18 A 1141.6504 0.8371
19 A 1159.8221 0.8229
20 A 1232.4701 80.2074
21 A 1261.1001 4.7447
22 A 1398.3825 1.2474
23 A 1440.4963 6.5350
24 A 1450.5687 1.8736
25 A 1498.6146 0.3276
26 A 1503.8911 0.7657
27 A 1517.5430 14.7728
28 A 1521.8356 7.3314
29 A 1529.2593 10.7631
30 A 1734.9233 33.6136
31 A 3029.8241 21.2417
32 A 3038.8126 39.6574
33 A 3075.4893 9.0888
34 A 3082.0763 31.0327
35 A 3130.1560 18.9416
36 A 3135.0692 8.0012
37 A 3148.1866 25.4616
38 A 3164.9493 11.2493
39 A 3207.9336 8.0272
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK