WebMO Job Summary

664020: C5H6 cyclopentadiene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H6
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -194.101062503 Hartree
ZPE 0.092881 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -194.004039 Hartree
Enthalpy -194.003095 Hartree
Free Energy -194.034124 Hartree
Cv 15.534 cal/mol-K
Entropy 65.307 cal/mol-K
Dipole Moment 0.4378 Debye
Server batch (677279)
CPU time 284.2 sec

Geometry Sequence Energies

Step Energy  
0 -194.081299417  
1 -194.099833565  
2 -194.100936444  
3 -194.101060467  
4 -194.101062503  
5 -194.101062503  
6 -194.101062503  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.44108 0.28156412127
b 8.21383 0.27398387721
c 4.27229 0.14250825483

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 349.9372 9.6452
2 A2 521.2351 0.0000
3 B1 687.8981 55.9160
4 A2 710.0179 0.0000
5 A1 813.2033 0.0340
6 B2 813.7787 6.1632
7 B1 930.6918 17.5851
8 A1 931.7686 9.0150
9 B1 949.5906 0.4293
10 A2 956.2206 0.0000
11 B2 979.1066 10.7458
12 A1 1022.9204 0.0201
13 B2 1124.5466 1.8823
14 A2 1132.2184 0.0000
15 A1 1140.4387 0.1451
16 B2 1282.9529 1.5575
17 B2 1331.8587 0.7992
18 A1 1419.6162 9.6466
19 A1 1447.8053 7.7130
20 A1 1574.8147 1.7440
21 B2 1662.0678 0.3352
22 A1 3025.9213 11.7098
23 B1 3049.3802 12.4790
24 B2 3209.1505 4.9732
25 A1 3219.7460 16.6632
26 B2 3238.5628 27.6754
27 A1 3244.5468 2.8963
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE