WebMO Job Summary

611563: C5H11(+1) secondary cation, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.909317919 Hartree
ZPE 0.146073 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.755780 Hartree
Enthalpy -196.754836 Hartree
Free Energy -196.794126 Hartree
Cv 25.612 cal/mol-K
Entropy 82.693 cal/mol-K
Dipole Moment 1.7442 Debye
Server batch (624845)
CPU time 9423.5 sec

Geometry Sequence Energies

Step Energy  
0 -196.885781791  
1 -196.902485999  
2 -196.904841109  
3 -196.904574427  
4 -196.904371927  
5 -196.903808208  
6 -196.905093554  
7 -196.905628282  
8 -196.905895034  
9 -196.906123271  
10 -196.907254907  
11 -196.908747055  
12 -196.909114951  
13 -196.909188828  
14 -196.909245326  
15 -196.909272848  
16 -196.909284176  
17 -196.909295720  
18 -196.909309902  
19 -196.909314418  
20 -196.909316450  
21 -196.909317547  
22 -196.909317797  
23 -196.909317894  
24 -196.909317919  
25 -196.909317919  
26 -196.909317919  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.21057 0.20716231627
b 4.11994 0.13742640584
c 3.09847 0.10335383420

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 43.8664 12.6784
2 A 157.1260 16.0017
3 A 193.1982 8.0996
4 A 204.6269 5.4974
5 A 263.2302 10.8139
6 A 327.5579 24.2036
7 A 353.7339 14.2107
8 A 565.6704 0.4577
9 A 601.2752 64.0881
10 A 808.3038 13.8956
11 A 839.2119 50.8901
12 A 915.6779 46.2546
13 A 959.9618 1.9911
14 A 973.3767 4.3252
15 A 1049.3447 9.9261
16 A 1067.3717 8.4822
17 A 1110.6908 1.7720
18 A 1167.2045 0.8128
19 A 1209.0773 12.9967
20 A 1283.8052 1.0085
21 A 1348.6893 2.6601
22 A 1359.5567 55.4883
23 A 1404.4871 10.0575
24 A 1427.6295 11.7363
25 A 1445.6301 9.8776
26 A 1450.6520 19.7356
27 A 1469.9479 10.8037
28 A 1473.8872 5.9225
29 A 1496.0110 2.7020
30 A 1502.4602 22.7993
31 A 1551.2094 40.5028
32 A 2956.4850 56.6526
33 A 3050.2162 13.1856
34 A 3051.5248 1.5312
35 A 3064.6834 5.1331
36 A 3105.7288 2.0482
37 A 3118.4596 0.7197
38 A 3127.0254 15.5406
39 A 3131.2848 2.6012
40 A 3142.1328 1.7843
41 A 3164.3354 3.9719
42 A 3182.2129 2.7667
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV