WebMO Job Summary

41254: 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 -194.101057936 Hartree
ZPE 0.092896 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -194.004020 Hartree
Enthalpy -194.003075 Hartree
Free Energy -194.034104 Hartree
Cv 15.530 cal/mol-K
Entropy 65.306 cal/mol-K
Dipole Moment 0.4380 Debye
Server batch (41936)
CPU time 160.4 sec

Geometry Sequence Energies

Step Energy  
0 -194.081249615  
1 -194.099823708  
2 -194.100931116  
3 -194.101055895  
4 -194.101057936  
5 -194.101057936  
6 -194.101057936  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.44114 0.28156612265
b 8.21389 0.27398587859
c 4.27231 0.14250892196

Partial Charges

Atom Symbol Charge
1 C -0.345979  
2 C -0.133787  
3 C -0.114763  
4 C -0.114763  
5 C -0.133787  
6 H 0.128862  
7 H 0.125292  
8 H 0.125292  
9 H 0.128862  
10 H 0.167385  
11 H 0.167385  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 349.7938 9.6508
2 A2 521.3581 0.0000
3 B1 688.1986 55.8810
4 A2 710.7660 0.0000
5 A1 813.0976 0.0340
6 B2 813.7563 6.1360
7 B1 930.7144 17.7072
8 A1 931.8016 9.0195
9 B1 949.7809 0.3512
10 A2 956.2461 0.0000
11 B2 979.3327 10.7414
12 A1 1022.8239 0.0180
13 B2 1124.5930 1.8809
14 A2 1133.5909 0.0000
15 A1 1140.4818 0.1447
16 B2 1283.9263 1.5603
17 B2 1332.0417 0.8145
18 A1 1419.5953 9.6477
19 A1 1447.8420 7.7329
20 A1 1574.9660 1.7486
21 B2 1661.8475 0.3379
22 A1 3026.6914 11.7191
23 B1 3050.0319 12.5028
24 B2 3209.4301 5.0256
25 A1 3220.0579 16.7174
26 B2 3238.9679 27.6493
27 A1 3244.9272 2.8540
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW