WebMO Job Summary

261925: C3H6(+1) isomer 2 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 -117.558401026 Hartree
ZPE 0.073155 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -117.481096 Hartree
Enthalpy -117.480151 Hartree
Free Energy -117.510765 Hartree
Cv 14.023 cal/mol-K
Entropy 64.432 cal/mol-K
Dipole Moment 0.7469 Debye
Server class (262870)
CPU time 289.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -117.554454506  
1 -117.556850311  
2 -117.557074577  
3 -117.557428904  
4 -117.557712703  
5 -117.558026937  
6 -117.558200821  
7 -117.558387556  
8 -117.558400599  
9 -117.558401026  
10 -117.558401026  
11 -117.558401026  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 45.69817 1.52432687283
b 9.40739 0.31379675335
c 8.17190 0.27258524295

Partial Charges

Atom Symbol Charge
1 C -0.202653  
2 C -0.071108  
3 H 0.204132  
4 H 0.192725  
5 C -0.071108  
6 H 0.204132  
7 H 0.192725  
8 H 0.339112  
9 H 0.212045  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -471.2199 480.4375
2 A" 408.1360 3.1435
3 A' 419.9417 0.2471
4 A' 446.3563 15.6975
5 A' 514.3723 4.8289
6 A" 925.6481 11.6574
7 A' 932.2140 23.2242
8 A" 938.0326 14.7958
9 A' 989.1705 23.7593
10 A" 1194.8715 37.2290
11 A' 1219.5962 0.7067
12 A' 1234.6161 48.3676
13 A" 1429.3045 18.0127
14 A" 1493.4675 34.9285
15 A' 1502.4138 5.1840
16 A' 2552.9556 93.8529
17 A' 3120.2287 8.5730
18 A" 3133.7580 98.6935
19 A' 3141.9823 1.3634
20 A" 3256.4138 12.6093
21 A' 3257.6582 19.4114
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.