WebMO Job Summary

567366: 2. Fluorobenzene radical (C6H4F), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C6H4F(2)
Symmetry C2V
Basis CC-pVTZ
UM062X Energy -330.78564421 Hartree
ZPE 0.080251 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -330.700359 Hartree
Enthalpy -330.699415 Hartree
Free Energy -330.734091 Hartree
Cv 19.337 cal/mol-K
Entropy 72.982 cal/mol-K
Dipole Moment 0.7504 Debye
Server chem344 (2213757)
CPU time 4700.6 sec

Geometry Sequence Energies

Step Energy  
0 -330.785419189  
1 -330.785631684  
2 -330.785644210  
3 -330.785644210  
4 -330.785644210  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.65097 0.18849606950
b 2.75911 0.09203400307
c 1.85392 0.06184011474

Partial Charges

Atom Symbol Charge
1 C -0.191830  
2 C 0.279319  
3 C -0.191830  
4 C -0.128121  
5 C 0.002475  
6 C -0.128121  
7 H 0.131120  
8 H 0.131120  
9 H 0.137178  
10 F -0.178488  
11 H 0.137178  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 258.8887 1.4459
2 B2 412.0481 2.4407
3 A2 420.7938 0.0000
4 B1 498.8934 19.3055
5 A1 530.8469 1.9402
6 B2 612.4550 0.2124
7 B1 705.6351 0.9727
8 A1 818.8673 27.6924
9 A2 833.5522 0.0000
10 B1 837.2999 74.2579
11 B1 967.6981 3.0851
12 A2 987.6697 0.0000
13 A1 1013.9595 0.7954
14 A1 1057.4162 4.2477
15 B2 1098.7510 8.5373
16 A1 1161.6993 6.2046
17 A1 1282.0942 89.5215
18 B2 1294.5168 0.1843
19 B2 1332.2022 0.0975
20 B2 1423.2348 0.6851
21 A1 1511.0631 60.2880
22 A1 1642.1367 63.6144
23 B2 1688.4854 2.7804
24 B2 3195.9557 0.7036
25 A1 3196.1148 0.3935
26 A1 3221.8436 0.7992
27 B2 3221.8494 0.0600
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei