WebMO Job Summary

550812: C5H8Cl2 trans 2-butene + CCl2 TS, Transition State Optimization & - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry C5H8Cl2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1115.61288514 Hartree
ZPE 0.114184 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1115.489428 Hartree
Enthalpy -1115.488484 Hartree
Free Energy -1115.533877 Hartree
Cv 30.937 cal/mol-K
Entropy 95.538 cal/mol-K
Dipole Moment 2.6756 Debye
Server batch (563859)
CPU time 3494.9 sec

Geometry Sequence Energies

Step Energy  
0 -1115.61274701  
1 -1115.61306092  
2 -1115.60985070  
3 -1115.61226379  
4 -1115.61172847  
5 -1115.61276185  
6 -1115.61275247  
7 -1115.61222526  
8 -1115.61204911  
9 -1115.61206435  
10 -1115.61239109  
11 -1115.61201911  
12 -1115.61273570  
13 -1115.61281499  
14 -1115.61284609  
15 -1115.61286676  
16 -1115.61287683  
17 -1115.61288575  
18 -1115.61288504  
19 -1115.61288512  
20 -1115.61288512  
21 -1115.61288514  
22 -1115.61288514  
23 -1115.61288514  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.69411 0.05650942693
b 1.37340 0.04581169283
c 0.97558 0.03254184600

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -126.0748 32.7874
2 A 42.1761 0.0442
3 A 126.6667 0.4343
4 A 142.2333 0.5905
5 A 167.9359 0.5437
6 A 183.5515 0.2675
7 A 243.5176 26.2117
8 A 264.9413 1.3872
9 A 281.6236 1.5123
10 A 308.7881 0.5625
11 A 340.7900 15.5261
12 A 501.2793 2.5413
13 A 628.0114 236.3879
14 A 657.1873 209.3714
15 A 795.0140 10.5266
16 A 881.9361 1.9445
17 A 998.0339 17.2535
18 A 1014.6525 16.4878
19 A 1064.0389 6.1715
20 A 1070.7159 7.2072
21 A 1099.5528 0.1026
22 A 1187.5749 0.2263
23 A 1336.0706 4.9602
24 A 1348.9101 3.9174
25 A 1436.4989 9.6181
26 A 1437.4792 3.4247
27 A 1500.5990 10.5682
28 A 1505.2190 0.2354
29 A 1510.7529 17.8931
30 A 1523.0597 16.8066
31 A 1676.8828 75.2397
32 A 3019.7875 11.9636
33 A 3045.9820 20.6135
34 A 3072.3324 14.3304
35 A 3110.0295 10.6315
36 A 3130.8521 7.9102
37 A 3138.4750 9.1829
38 A 3157.5595 5.1140
39 A 3170.3933 21.2076
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BLACK HOLES SUCK.