WebMO Job Summary

442736: C5H10F2 S,S 2,4-difluoropentane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10F2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -396.240718629 Hartree
ZPE 0.146355 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -396.086083 Hartree
Enthalpy -396.085138 Hartree
Free Energy -396.127254 Hartree
Cv 29.188 cal/mol-K
Entropy 88.641 cal/mol-K
Dipole Moment 2.0020 Debye
Server batch (453882)
CPU time 1210.7 sec

Geometry Sequence Energies

Step Energy  
0 -396.125389619  
1 -396.200609192  
2 -396.229454034  
3 -396.239927904  
4 -396.240433164  
5 -396.240678916  
6 -396.240715298  
7 -396.240718369  
8 -396.240718629  
9 -396.240718629  
10 -396.240718629  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.65180 0.15516734580
b 1.37482 0.04585905894
c 1.32440 0.04417722877

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 64.9061 1.8627
2 A 113.0125 3.6390
3 A 158.1800 0.1075
4 A 235.5801 0.0237
5 A 235.8854 0.0235
6 A 293.6546 0.0632
7 A 339.2274 1.2992
8 A 414.2463 16.9826
9 A 458.5980 7.0679
10 A 488.0523 0.2787
11 A 523.5353 0.9775
12 A 843.5283 15.6429
13 A 844.0409 6.8217
14 A 905.8151 1.7217
15 A 934.6953 17.1806
16 A 974.2592 16.1777
17 A 1033.8187 11.7217
18 A 1073.8663 38.7616
19 A 1158.1403 1.5482
20 A 1165.1349 35.7951
21 A 1167.0300 46.4815
22 A 1180.3542 26.7807
23 A 1278.5663 2.8394
24 A 1319.3141 0.7350
25 A 1389.5745 0.1569
26 A 1401.3290 8.8645
27 A 1416.8193 19.4014
28 A 1435.8820 0.6359
29 A 1442.4499 13.7232
30 A 1443.9428 33.1205
31 A 1489.8861 1.4537
32 A 1515.0348 3.0331
33 A 1515.9936 2.9988
34 A 1527.9530 6.3420
35 A 1530.6412 0.1024
36 A 3046.1141 4.4070
37 A 3056.0210 18.0293
38 A 3057.7233 13.4961
39 A 3070.1138 5.6763
40 A 3077.3214 19.7752
41 A 3095.6206 21.8065
42 A 3127.2188 1.0740
43 A 3128.7781 68.9883
44 A 3135.1958 19.0400
45 A 3135.5113 30.1633
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.