WebMO Job Summary

135686: 3-bromopentane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H11Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2768.88147287 Hartree
ZPE 0.151955 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2768.721412 Hartree
Enthalpy -2768.720467 Hartree
Free Energy -2768.762883 Hartree
Cv 28.146 cal/mol-K
Entropy 89.272 cal/mol-K
Dipole Moment 2.2235 Debye
Server class (136791)
CPU time 675.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2767.53975065  
1 -2768.17816779  
2 -2768.66294947  
3 -2768.74572277  
4 -2768.80462459  
5 -2768.87180433  
6 -2768.87696677  
7 -2768.87505741  
8 -2768.88074695  
9 -2768.88133416  
10 -2768.88145507  
11 -2768.88147006  
12 -2768.88147241  
13 -2768.88147287  
14 -2768.88147287  
15 -2768.88147287  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.26102 0.07541950905
b 1.85139 0.06175572302
c 1.08819 0.03629811128

Partial Charges

Atom Symbol Charge
1 C -0.450474  
2 C -0.253085  
3 C -0.105273  
4 C -0.253096  
5 C -0.450460  
6 H 0.146418  
7 H 0.173082  
8 H 0.142455  
9 H 0.141639  
10 H 0.154949  
11 Br -0.175828  
12 H 0.171111  
13 H 0.141665  
14 H 0.154921  
15 H 0.142450  
16 H 0.173105  
17 H 0.146420  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 90.65 (94.4265) 0.0281
2 A 110.22 (114.8073) 0.0683
3 A 176.58 (183.9382) 0.4917
4 A 197.37 (205.5888) 0.8843
5 A 205.12 (213.6640) 0.3240
6 A 249.96 (260.3712) 0.0591
7 A 311.56 (324.5408) 3.0109
8 A 398.95 (415.5709) 1.9201
9 A 431.38 (449.3514) 0.0694
10 A 506.00 (527.0827) 15.6913
11 A 745.98 (777.0593) 1.3627
12 A 792.99 (826.0288) 23.9408
13 A 848.30 (883.6438) 11.9854
14 A 902.73 (940.3482) 2.6681
15 A 993.16 (1034.5380) 0.3486
16 A 1014.17 (1056.4251) 0.2147
17 A 1017.03 (1059.4049) 3.9327
18 A 1047.87 (1091.5267) 1.5496
19 A 1085.35 (1130.5747) 1.4603
20 A 1121.22 (1167.9333) 10.0329
21 A 1191.02 (1240.6453) 28.0054
22 A 1238.67 (1290.2813) 0.3457
23 A 1266.19 (1318.9509) 2.6014
24 A 1293.19 (1347.0743) 19.0910
25 A 1338.48 (1394.2497) 2.0819
26 A 1361.08 (1417.7956) 0.5641
27 A 1381.58 (1439.1496) 6.7868
28 A 1386.62 (1444.3983) 2.4516
29 A 1439.43 (1499.4110) 0.0081
30 A 1449.95 (1510.3680) 2.7195
31 A 1465.76 (1526.8321) 2.1340
32 A 1466.24 (1527.3335) 10.7958
33 A 1475.53 (1537.0120) 5.0671
34 A 1476.23 (1537.7359) 6.0411
35 A 2895.30 (3015.9366) 2.7814
36 A 2905.34 (3026.3921) 55.0950
37 A 2929.59 (3051.6570) 34.2034
38 A 2930.28 (3052.3764) 12.6489
39 A 2950.93 (3073.8836) 2.6133
40 A 2951.78 (3074.7663) 9.4037
41 A 2980.04 (3104.2045) 8.5525
42 A 2991.39 (3116.0273) 20.5081
43 A 2992.90 (3117.5992) 68.4137
44 A 3013.74 (3139.3118) 4.0109
45 A 3014.67 (3140.2851) 37.1212
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.