WebMO Job Summary

672876: C5H10 UW Bootcamp 2-methyl-1-butene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C5H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -196.60307013 Hartree
ZPE 0.135980 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.460578 Hartree
Enthalpy -196.459634 Hartree
Free Energy -196.496521 Hartree
Cv 23.184 cal/mol-K
Entropy 77.635 cal/mol-K
Dipole Moment 0.6132 Debye
Server batch (686213)
CPU time 2092 sec

Geometry Sequence Energies

Step Energy  
0 -196.594595508  
1 -196.600809557  
2 -196.602719591  
3 -196.603053650  
4 -196.603070130  
5 -196.603070130  
6 -196.603070130  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.61265 0.28728708045
b 3.52360 0.11753464458
c 2.62114 0.08743181925

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 93.8693 0.0024
2 A" 180.3246 0.1440
3 A" 256.2707 0.1044
4 A' 274.0125 0.2555
5 A' 399.3888 0.5725
6 A" 441.1280 9.0405
7 A' 497.3038 0.3423
8 A" 685.2175 0.0164
9 A' 779.5925 0.8582
10 A" 809.2777 0.1767
11 A" 919.8899 45.9651
12 A' 946.2365 0.2686
13 A' 1008.8372 1.0914
14 A' 1023.7859 0.9285
15 A" 1047.6984 0.2880
16 A' 1099.8775 0.1126
17 A" 1126.2048 0.8547
18 A' 1256.7181 7.2870
19 A" 1300.1745 0.6473
20 A' 1388.2916 0.5804
21 A' 1408.9041 0.2261
22 A' 1414.7345 8.2722
23 A' 1449.2724 0.0235
24 A' 1474.0312 1.8760
25 A" 1481.4701 8.9840
26 A' 1495.8935 20.2705
27 A" 1499.6540 8.3672
28 A' 1510.7953 1.3989
29 A' 1705.4937 23.0066
30 A' 2991.0954 24.6277
31 A" 3005.8810 14.1338
32 A' 3010.1786 41.5326
33 A' 3028.4062 24.8553
34 A" 3049.4029 22.2679
35 A' 3088.0180 29.4939
36 A" 3089.2475 31.5782
37 A' 3099.3682 25.7665
38 A' 3137.2695 8.6477
39 A' 3215.1738 14.4591
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES.