WebMO Job Summary

556649: C5H6 1,3-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 -194.101062501 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 (569712)
CPU time 274.6 sec

Geometry Sequence Energies

Step Energy  
0 -194.081267843  
1 -194.099827010  
2 -194.100935850  
3 -194.101060480  
4 -194.101062501  
5 -194.101062501  
6 -194.101062501  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.44108 0.28156412127
b 8.21382 0.27398354364
c 4.27229 0.14250825483

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 349.9382 9.6453
2 A2 521.2347 0.0000
3 B1 687.8979 55.9161
4 A2 710.0164 0.0000
5 A1 813.2032 0.0340
6 B2 813.7790 6.1632
7 B1 930.6908 17.5849
8 A1 931.7682 9.0152
9 B1 949.5898 0.4294
10 A2 956.2203 0.0000
11 B2 979.1069 10.7458
12 A1 1022.9231 0.0201
13 B2 1124.5456 1.8824
14 A2 1132.2182 0.0000
15 A1 1140.4386 0.1451
16 B2 1282.9536 1.5575
17 B2 1331.8586 0.7992
18 A1 1419.6176 9.6467
19 A1 1447.8058 7.7132
20 A1 1574.8120 1.7439
21 B2 1662.0651 0.3352
22 A1 3025.9189 11.7100
23 B1 3049.3762 12.4792
24 B2 3209.1503 4.9744
25 A1 3219.7465 16.6641
26 B2 3238.5649 27.6738
27 A1 3244.5482 2.8955
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT.