WebMO Job Summary

395825: C3H5(-1) allyl anion C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C3H5(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -117.316940971 Hartree
ZPE 0.063151 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -117.249481 Hartree
Enthalpy -117.248537 Hartree
Free Energy -117.277918 Hartree
Cv 14.408 cal/mol-K
Entropy 61.838 cal/mol-K
Dipole Moment 0.6907 Debye
Server class (397398)
CPU time 138.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -117.316940971  
1 -117.316940971  
2 -117.316940971  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 60.62641 2.02227935968
b 9.66373 0.32234733537
c 8.33513 0.27803000968

Partial Charges

Atom Symbol Charge
1 C -0.644678  
2 C 0.235633  
3 C -0.644678  
4 H 0.015425  
5 H 0.012760  
6 H -0.002649  
7 H 0.012760  
8 H 0.015425  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 339.2834 0.0000
2 B1 414.1744 402.5368
3 A1 429.8305 1.6371
4 A2 499.2203 0.0000
5 B1 654.7604 1.2128
6 B2 927.5655 4.7812
7 B1 969.9532 11.2419
8 A1 1011.7566 0.5380
9 A1 1226.6520 0.0327
10 B2 1266.1287 324.9918
11 B2 1418.9351 33.3751
12 A1 1482.3235 0.2629
13 B2 1551.3858 693.1144
14 A1 3006.0584 78.7983
15 B2 3088.5298 13.4078
16 A1 3096.2199 40.1998
17 B2 3166.2732 29.7497
18 A1 3170.9854 120.6047
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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