WebMO Job Summary

611569: C5H11(+1) primary cation Cs, 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 C5H11(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -196.891064426 Hartree
ZPE 0.147468 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.736620 Hartree
Enthalpy -196.735676 Hartree
Free Energy -196.773204 Hartree
Cv 24.950 cal/mol-K
Entropy 78.984 cal/mol-K
Dipole Moment 2.2270 Debye
Server batch (624850)
CPU time 1644.4 sec

Geometry Sequence Energies

Step Energy  
0 -196.891064426  
1 -196.891064426  
2 -196.891064426  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.05872 0.20209714549
b 4.35312 0.14520445341
c 3.24286 0.10817016618

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 112.3063 0.1021
2 A' 194.5058 8.9305
3 A" 244.5468 0.0024
4 A' 269.8650 0.4105
5 A' 314.3618 28.4296
6 A" 341.2772 0.0581
7 A' 379.6955 6.5082
8 A' 447.6849 0.0692
9 A" 760.7529 0.6470
10 A' 839.1060 1.0430
11 A" 851.8768 0.4134
12 A" 945.8715 2.9152
13 A" 977.8095 1.4057
14 A' 1016.2391 30.2827
15 A" 1059.0915 0.7981
16 A' 1139.7543 5.6194
17 A' 1151.2279 0.0512
18 A" 1171.1633 2.0826
19 A' 1192.5676 20.4876
20 A" 1228.3666 0.3104
21 A" 1270.9663 0.4068
22 A' 1291.8784 7.9226
23 A' 1340.3600 6.6680
24 A" 1417.3424 12.0565
25 A' 1435.5855 0.7842
26 A" 1480.5482 0.6684
27 A' 1487.0839 22.7956
28 A" 1492.0853 8.2132
29 A' 1497.4500 17.2838
30 A' 1504.7667 6.2107
31 A' 1578.7190 1.1044
32 A' 2929.5688 16.3873
33 A" 3044.5514 0.9482
34 A' 3046.8023 0.0596
35 A" 3110.4793 2.6067
36 A' 3112.2525 0.2240
37 A" 3131.9851 0.0867
38 A' 3133.7189 5.1989
39 A' 3139.0811 5.2169
40 A' 3158.0568 4.5706
41 A" 3233.6859 3.1054
42 A" 3255.7183 11.8457
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER