WebMO Job Summary

199536: C5H11Cl Conformation C, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C5H11Cl
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -657.462860652 Hartree
ZPE 0.150303 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -657.304606 Hartree
Enthalpy -657.303662 Hartree
Free Energy -657.344259 Hartree
Cv 29.021 cal/mol-K
Entropy 85.444 cal/mol-K
Dipole Moment 2.5304 Debye
Server class (200594)
CPU time 2545 sec

Geometry Sequence Energies

Step Energy (au)  
0 -657.462737526  
1 -657.462856463  
2 -657.462858118  
3 -657.462860442  
4 -657.462860652  
5 -657.462860652  
6 -657.462860652  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.88824 0.12969772575
b 1.85353 0.06182710574
c 1.75611 0.05857752432

Partial Charges

Atom Symbol Charge
1 C -0.433527  
2 C -0.326296  
3 C 0.912628  
4 C -0.601849  
5 H 0.126184  
6 H 0.132223  
7 H 0.133611  
8 H 0.126712  
9 H 0.118406  
10 H 0.118399  
11 H 0.120014  
12 H 0.120028  
13 C -0.601808  
14 H 0.132223  
15 H 0.126178  
16 H 0.133604  
17 Cl -0.336733  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 97.2161 0.1504
2 A 217.7887 0.0019
3 A 225.6529 1.1598
4 A 266.9015 0.1099
5 A 279.0793 0.2225
6 A 299.6531 0.4636
7 A 331.4940 0.2936
8 A 367.9680 9.4979
9 A 407.4360 0.5038
10 A 412.4088 4.8948
11 A 607.8838 27.1783
12 A 763.6253 15.1990
13 A 795.9023 1.8026
14 A 922.6617 4.4237
15 A 940.4398 0.1824
16 A 1007.0937 0.6664
17 A 1015.7522 2.3436
18 A 1069.9260 0.4291
19 A 1077.5967 4.0157
20 A 1145.8777 63.3969
21 A 1228.5636 2.3781
22 A 1254.9535 5.8696
23 A 1334.2451 0.6703
24 A 1363.6175 1.1851
25 A 1407.5811 12.7782
26 A 1411.8880 4.5945
27 A 1426.9112 8.1042
28 A 1480.1402 1.3640
29 A 1485.8206 0.0064
30 A 1486.6006 3.8111
31 A 1501.1524 12.0929
32 A 1506.3889 5.1042
33 A 1509.4724 4.3064
34 A 1512.9517 7.4093
35 A 3029.8959 11.9696
36 A 3031.2929 8.2449
37 A 3036.5355 40.0895
38 A 3038.8209 5.4663
39 A 3067.7903 1.6574
40 A 3090.2267 26.7292
41 A 3091.9528 19.2761
42 A 3098.3266 31.1274
43 A 3100.7382 25.1352
44 A 3112.1786 11.3603
45 A 3114.9710 24.6511
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON