WebMO Job Summary

261927: C3H6(+1) Cs, 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 C3H6(1+,2)
Symmetry CS
Basis 6-311+G(2d,p)
UB3LYP Energy -117.598249847 Hartree
ZPE 0.075938 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -117.517313 Hartree
Enthalpy -117.516369 Hartree
Free Energy -117.550342 Hartree
Cv 14.608 cal/mol-K
Entropy 71.503 cal/mol-K
Dipole Moment 0.8714 Debye
Server class (262872)
CPU time 176.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -117.598238881  
1 -117.598248113  
2 -117.598249847  
3 -117.598249847  
4 -117.598249847  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 46.02436 1.53520740005
b 9.22098 0.30757878505
c 8.03919 0.26815851385

Partial Charges

Atom Symbol Charge
1 C -0.515578  
2 C 0.319667  
3 H 0.196365  
4 C -0.054820  
5 H 0.207069  
6 H 0.199772  
7 H 0.233541  
8 H 0.180443  
9 H 0.233541  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 21.3894 4.3476
2 A" 151.3413 6.6720
3 A' 419.6833 0.9760
4 A" 745.8764 12.4173
5 A" 900.7798 3.3360
6 A' 901.2155 66.4738
7 A' 962.2460 0.6130
8 A" 1060.8718 14.4135
9 A' 1220.3842 29.4272
10 A' 1275.7966 56.6059
11 A' 1285.6029 101.7649
12 A" 1379.3460 22.7084
13 A' 1422.2886 5.3507
14 A' 1497.1767 23.6226
15 A' 1566.4865 11.1658
16 A" 2915.5154 34.7977
17 A' 2921.1172 160.9926
18 A' 3133.0114 17.6694
19 A' 3145.3508 1.7628
20 A' 3161.0142 12.7769
21 A' 3246.4895 14.7276
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.