WebMO Job Summary

135421: C5H11Br 2-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 -2768.88101858 Hartree
ZPE 0.151958 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2768.720958 Hartree
Enthalpy -2768.720014 Hartree
Free Energy -2768.762662 Hartree
Cv 28.092 cal/mol-K
Entropy 89.760 cal/mol-K
Dipole Moment 2.2310 Debye
Server class (136530)
CPU time 468 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2768.87331739  
1 -2768.87919747  
2 -2768.88072297  
3 -2768.88095947  
4 -2768.88101183  
5 -2768.88101837  
6 -2768.88101858  
7 -2768.88101858  
8 -2768.88101858  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.24285 0.10816983261
b 1.18682 0.03958805395
c 0.91391 0.03048475622

Partial Charges

Atom Symbol Charge
1 C -0.444695  
2 C -0.257017  
3 C -0.246116  
4 C -0.115190  
5 C -0.440101  
6 H 0.168806  
7 H 0.150078  
8 H 0.165746  
9 Br -0.173705  
10 H 0.176181  
11 H 0.138602  
12 H 0.150795  
13 H 0.162554  
14 H 0.130699  
15 H 0.147347  
16 H 0.145772  
17 H 0.140246  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 75.39 (78.5363) 0.2356
2 A 105.77 (110.1765) 0.5252
3 A 155.12 (161.5801) 0.1839
4 A 234.64 (244.4193) 0.0957
5 A 238.63 (248.5680) 0.3393
6 A 254.90 (265.5251) 0.2270
7 A 279.86 (291.5227) 2.6522
8 A 407.44 (424.4119) 2.3718
9 A 418.19 (435.6146) 0.3620
10 A 511.88 (533.2086) 19.9213
11 A 726.77 (757.0544) 6.0602
12 A 843.00 (878.1236) 3.5831
13 A 849.13 (884.5094) 1.8077
14 A 902.91 (940.5319) 6.0880
15 A 962.07 (1002.1593) 3.1085
16 A 1009.34 (1051.3966) 3.8725
17 A 1026.09 (1068.8426) 3.0838
18 A 1048.22 (1091.8950) 0.3997
19 A 1099.08 (1144.8798) 2.3279
20 A 1130.52 (1177.6300) 19.7764
21 A 1192.10 (1241.7689) 28.3658
22 A 1245.02 (1296.8967) 22.6727
23 A 1258.75 (1311.1946) 3.2143
24 A 1295.36 (1349.3298) 4.4140
25 A 1326.68 (1381.9562) 0.5771
26 A 1369.14 (1426.1922) 1.9533
27 A 1382.82 (1440.4413) 2.7982
28 A 1385.55 (1443.2799) 2.3741
29 A 1441.01 (1501.0559) 0.6055
30 A 1456.14 (1516.8087) 6.8466
31 A 1462.30 (1523.2283) 0.8786
32 A 1463.99 (1524.9870) 3.5210
33 A 1469.44 (1530.6646) 6.0171
34 A 1477.65 (1539.2212) 3.6735
35 A 2888.38 (3008.7253) 20.0308
36 A 2911.29 (3032.5974) 18.7894
37 A 2920.58 (3042.2714) 31.9671
38 A 2923.86 (3045.6851) 27.8462
39 A 2942.84 (3065.4608) 13.5808
40 A 2963.41 (3086.8842) 0.8910
41 A 2983.89 (3108.2137) 7.3926
42 A 2986.27 (3110.7022) 42.2761
43 A 2990.85 (3115.4666) 36.6761
44 A 2996.14 (3120.9765) 36.8592
45 A 3021.24 (3147.1241) 19.4064
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS