WebMO Job Summary

324225: benzyl bromide molecular ion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H7Br(1+,2)
Symmetry CS
Basis 6-31G(d)
UB3LYP Energy -2842.350346 Hartree
ZPE 0.116647 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2842.226152 Hartree
Enthalpy -2842.225208 Hartree
Free Energy -2842.268892 Hartree
Cv 27.566 cal/mol-K
Entropy 91.940 cal/mol-K
Dipole Moment 6.9984 Debye
Server batch (331978)
CPU time 874.6 sec

Geometry Sequence Energies

Step Energy  
0 -2842.33680430  
1 -2842.34753455  
2 -2842.35010514  
3 -2842.35032992  
4 -2842.35034434  
5 -2842.35034600  
6 -2842.35034600  
7 -2842.35034600  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.50899 0.15040371696
b 0.63594 0.02121267507
c 0.55924 0.01865423846

Partial Charges

Atom Symbol Charge
1 C -0.428465  
2 C 0.179850  
3 C -0.119278  
4 C -0.104867  
5 C -0.068485  
6 C -0.097555  
7 C -0.123714  
8 H 0.228541  
9 H 0.230576  
10 H 0.236512  
11 H 0.225996  
12 H 0.218772  
13 Br 0.070830  
14 H 0.275643  
15 H 0.275643  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 18.5493 3.2361
2 A' 152.1252 0.4684
3 A" 155.8406 4.6283
4 A' 279.7592 3.3302
5 A" 359.0796 0.2169
6 A" 390.0903 1.0923
7 A' 489.6448 0.1440
8 A" 538.6716 13.8049
9 A' 558.6192 5.3758
10 A' 678.0593 100.1889
11 A" 679.9993 22.3494
12 A' 802.1226 6.5779
13 A" 815.9955 8.5350
14 A" 831.0786 27.7863
15 A" 967.4791 6.4816
16 A' 993.7404 80.0825
17 A' 1001.4265 7.5137
18 A" 1009.2986 0.9596
19 A" 1030.7254 0.0004
20 A' 1092.7180 5.3492
21 A' 1130.9255 27.6331
22 A" 1136.3347 0.0003
23 A' 1178.3600 60.5671
24 A' 1224.9265 0.8313
25 A' 1278.7936 34.7400
26 A' 1311.0494 9.2059
27 A' 1389.4510 114.1086
28 A' 1406.8411 32.8589
29 A' 1411.9771 6.2086
30 A' 1489.0477 93.0989
31 A' 1535.7743 32.5288
32 A' 1636.8326 222.5209
33 A' 3021.6266 191.4701
34 A" 3048.9294 15.8399
35 A' 3213.8470 0.4413
36 A' 3224.2502 0.2033
37 A' 3232.9824 1.2751
38 A' 3241.1438 4.8714
39 A' 3244.1346 1.9363
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei