WebMO Job Summary

413: C3H5, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H5(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -117.241891731 Hartree
ZPE 0.063105 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -117.174275 Hartree
Enthalpy -117.173331 Hartree
Free Energy -117.203835 Hartree
Cv 14.548 cal/mol-K
Entropy 64.201 cal/mol-K
Dipole Moment 0.6360 Debye
Server localhost (648)
CPU time 179.8 sec

Geometry Sequence Energies

Step Energy  
0 -117.183237307  
1 -117.217447647  
2 -117.230209567  
3 -117.239952819  
4 -117.240466953  
5 -117.240277127  
6 -117.241486054  
7 -117.241788426  
8 -117.241839899  
9 -117.241858737  
10 -117.241864876  
11 -117.241871773  
12 -117.241885288  
13 -117.241883965  
14 -117.241889276  
15 -117.241891124  
16 -117.241891561  
17 -117.241891731  
18 -117.241891731  
19 -117.241891731  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 61.14030 2.03942088496
b 9.52482 0.31771379652
c 8.25697 0.27542287271

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 228.7393 0.4716
2 A 303.7809 271.4595
3 A 430.8204 1.6430
4 A 548.1499 2.1542
5 A 683.0358 10.3144
6 A 931.8420 2.0001
7 A 1007.8068 6.9373
8 A 1028.4314 0.8933
9 A 1239.4616 0.0181
10 A 1298.2697 90.5867
11 A 1445.3069 24.7197
12 A 1511.9058 0.4392
13 A 1629.7496 329.9759
14 A 2964.4376 122.1979
15 A 3076.8884 69.5701
16 A 3087.3384 36.3721
17 A 3138.9440 58.4654
18 A 3144.7749 217.1740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.