WebMO Job Summary

514812: C6H14 3-methylpentane 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H14
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -237.082991126 Hartree
ZPE 0.189803 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.884834 Hartree
Enthalpy -236.883890 Hartree
Free Energy -236.925513 Hartree
Cv 29.757 cal/mol-K
Entropy 87.604 cal/mol-K
Dipole Moment 0.0492 Debye
Server batch (527852)
CPU time 1942.3 sec

Geometry Sequence Energies

Step Energy  
0 -237.074390281  
1 -237.081096923  
2 -237.082482216  
3 -237.082934812  
4 -237.082980544  
5 -237.082987141  
6 -237.082990250  
7 -237.082991048  
8 -237.082991126  
9 -237.082991126  
10 -237.082991126  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.63240 0.15452023146
b 2.21539 0.07389745609
c 1.64341 0.05481825697

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 62.0158 0.0057
2 A 103.0546 0.0151
3 A 215.9279 0.0064
4 A 217.3666 0.0129
5 A 229.1794 0.0138
6 A 259.3750 0.0631
7 A 302.8416 0.0119
8 A 388.0423 0.0693
9 A 442.8457 0.1968
10 A 468.9260 0.4931
11 A 751.4862 1.2231
12 A 785.2706 2.7600
13 A 826.7528 1.2807
14 A 892.4865 0.3855
15 A 971.9122 2.8437
16 A 991.3794 0.5260
17 A 1008.5222 6.2237
18 A 1040.0996 0.7631
19 A 1054.7869 0.3373
20 A 1066.2919 0.1814
21 A 1176.2917 2.2735
22 A 1192.0539 0.7080
23 A 1213.3728 0.1529
24 A 1294.1547 2.4872
25 A 1322.2252 0.8803
26 A 1348.4275 4.4905
27 A 1367.3141 3.3731
28 A 1406.6932 0.6562
29 A 1409.1430 0.7254
30 A 1437.5169 4.9419
31 A 1441.8538 0.4431
32 A 1444.0310 3.0329
33 A 1510.9561 0.1265
34 A 1518.5671 0.5765
35 A 1526.6307 7.7646
36 A 1530.7161 0.7621
37 A 1531.3892 3.0510
38 A 1535.8950 6.1538
39 A 1539.8323 8.3092
40 A 1542.9607 1.2029
41 A 2990.8889 11.5591
42 A 3017.4048 15.2686
43 A 3023.6293 41.2210
44 A 3039.1453 43.2393
45 A 3043.9164 15.4586
46 A 3044.3947 30.8789
47 A 3052.3940 24.3369
48 A 3068.8126 28.9686
49 A 3099.7198 29.6168
50 A 3105.5475 27.6898
51 A 3106.4902 73.5963
52 A 3112.8172 28.8687
53 A 3117.6165 70.8479
54 A 3122.7192 41.6269
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce