WebMO Job Summary

379194: C3H6 propene Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H6
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -117.904244351 Hartree
ZPE 0.079654 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -117.821052 Hartree
Enthalpy -117.820108 Hartree
Free Energy -117.849181 Hartree
Cv 11.115 cal/mol-K
Entropy 61.189 cal/mol-K
Dipole Moment 0.3416 Debye
Server batch (390378)
CPU time 113.3 sec

Geometry Sequence Energies

Step Energy  
0 -117.901302374  
1 -117.904025953  
2 -117.904233825  
3 -117.904244351  
4 -117.904244351  
5 -117.904244351  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 46.50430 1.55121647523
b 9.19616 0.30675087897
c 8.06238 0.26893204898

Partial Charges

Atom Symbol Charge
1 C -0.486326  
2 C -0.062790  
3 C -0.325600  
4 H 0.136897  
5 H 0.131967  
6 H 0.129238  
7 H 0.149877  
8 H 0.163368  
9 H 0.163368  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -219.1676 0.5573
2 A' 417.0380 0.4281
3 A" 591.0636 11.5794
4 A' 925.8203 0.4751
5 A" 933.0238 30.6164
6 A' 982.3573 0.5793
7 A" 1024.9261 17.1693
8 A" 1067.0659 0.1372
9 A' 1185.2114 5.9341
10 A' 1345.4784 0.6174
11 A' 1434.5854 0.9442
12 A' 1473.2928 1.7920
13 A' 1521.6541 4.6291
14 A" 1523.7247 5.1592
15 A' 1731.1013 8.0235
16 A' 3045.8473 22.2478
17 A" 3097.2594 22.1355
18 A' 3123.0011 14.8322
19 A' 3150.5452 26.4051
20 A' 3158.2416 9.6719
21 A' 3232.7294 23.5759
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT