WebMO Job Summary

395479: C3H5Br allyl bromide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C3H5Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2691.48848991 Hartree
ZPE 0.070698 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2691.412850 Hartree
Enthalpy -2691.411906 Hartree
Free Energy -2691.446976 Hartree
Cv 15.950 cal/mol-K
Entropy 73.811 cal/mol-K
Dipole Moment 2.1773 Debye
Server class (397052)
CPU time 935.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2691.48573294  
1 -2691.48827191  
2 -2691.48845104  
3 -2691.48848760  
4 -2691.48848952  
5 -2691.48848987  
6 -2691.48848991  
7 -2691.48848991  
8 -2691.48848991  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.10361 0.63722783847
b 1.93179 0.06443757835
c 1.87353 0.06249423393

Partial Charges

Atom Symbol Charge
1 C -0.340014  
2 C 0.120125  
3 C -0.276280  
4 H 0.092364  
5 H 0.101180  
6 H 0.094562  
7 Br -0.085820  
8 H 0.137736  
9 H 0.156147  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 109.4494 0.1599
2 A 247.4031 6.7565
3 A 387.1535 0.8599
4 A 524.2351 16.5945
5 A 697.7956 42.3873
6 A 877.9225 2.9854
7 A 950.4280 8.0170
8 A 962.5346 43.8295
9 A 1019.8104 10.9919
10 A 1089.6395 2.5038
11 A 1215.0715 13.4725
12 A 1228.4955 38.0027
13 A 1330.0144 0.5744
14 A 1450.4301 5.7775
15 A 1487.5131 7.1386
16 A 1693.4238 1.9835
17 A 3097.2490 6.1149
18 A 3132.2654 5.5582
19 A 3146.9568 1.3593
20 A 3166.4638 2.4307
21 A 3218.6149 8.2506
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY