WebMO Job Summary

124576: C5H5(-1) cyclopentadienyl anion D5h, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H5(1-)
Symmetry D5H
Basis 6-31G(d)
RB3LYP Energy -193.500761454 Hartree
ZPE 0.078574 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -193.418118 Hartree
Enthalpy -193.417174 Hartree
Free Energy -193.446413 Hartree
Cv 15.516 cal/mol-K
Entropy 61.540 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (127015)
CPU time 93 sec

Geometry Sequence Energies

Step Energy  
0 -193.500348868  
1 -193.500758316  
2 -193.500761454  
3 -193.500761454  
4 -193.500761454  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.91736 0.29745111200
b 8.91736 0.29745111200
c 4.45868 0.14872555600

Partial Charges

Atom Symbol Charge
1 C -0.188160  
2 C -0.188160  
3 C -0.188160  
4 C -0.188160  
5 C -0.188160  
6 H -0.011840  
7 H -0.011840  
8 H -0.011840  
9 H -0.011840  
10 H -0.011840  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E1" 590.0545 0.0000
2 E1" 590.0579 0.0000
3 E2" 616.8710 0.0000
4 E2" 616.8710 0.0000
5 A2" 683.7641 75.3637
6 E2" 764.0710 0.0000
7 E2" 764.0742 0.0000
8 E2' 846.9084 0.0000
9 E2' 846.9107 0.0000
10 E1' 1033.2711 19.7233
11 E1' 1033.2729 19.7224
12 E2' 1077.9555 0.0000
13 E2' 1077.9558 0.0000
14 A1' 1157.3615 0.0000
15 A2' 1294.3586 0.0000
16 E2' 1414.3785 0.0000
17 E2' 1414.3794 0.0000
18 E1' 1502.2076 10.4661
19 E1' 1502.2102 10.4664
20 E2' 3111.5642 0.0000
21 E2' 3111.5651 0.0000
22 E1' 3137.8122 242.5732
23 E1' 3137.8128 242.5655
24 A1' 3164.3390 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE