WebMO Job Summary

623202: C5H8Cl2 dichlorocarbene cis-2-butene adduct TS, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC,tight,MaxStep=2) Geom=Connectivity FREQ int=grid=ultrafine
Stoichiometry C5H8Cl2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1115.611646 Hartree
ZPE 0.114261 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1115.488023 Hartree
Enthalpy -1115.487078 Hartree
Free Energy -1115.532951 Hartree
Cv 30.871 cal/mol-K
Entropy 96.548 cal/mol-K
Dipole Moment 2.6743 Debye
Server batch (636477)
CPU time 8381.2 sec

Geometry Sequence Energies

Step Energy  
0 -1115.61201528  
1 -1115.61198738  
2 -1115.61195819  
3 -1115.61193255  
4 -1115.61191030  
5 -1115.61189117  
6 -1115.61187473  
7 -1115.61186045  
8 -1115.61184778  
9 -1115.61183615  
10 -1115.61182508  
11 -1115.61181415  
12 -1115.61180306  
13 -1115.61179162  
14 -1115.61177972  
15 -1115.61176734  
16 -1115.61175452  
17 -1115.61174132  
18 -1115.61172779  
19 -1115.61171401  
20 -1115.61170002  
21 -1115.61168585  
22 -1115.61167153  
23 -1115.61165707  
24 -1115.61164252  
25 -1115.61162789  
26 -1115.61161323  
27 -1115.61159860  
28 -1115.61158412  
29 -1115.61156993  
30 -1115.61155623  
31 -1115.61154326  
32 -1115.61153128  
33 -1115.61152059  
34 -1115.61151152  
35 -1115.61150434  
36 -1115.61149931  
37 -1115.61149663  
38 -1115.61149642  
39 -1115.61149871  
40 -1115.61150353  
41 -1115.61151082  
42 -1115.61152051  
43 -1115.61153245  
44 -1115.61154637  
45 -1115.61156190  
46 -1115.61157857  
47 -1115.61159584  
48 -1115.61161294  
49 -1115.61162846  
50 -1115.61164019  
51 -1115.61164577  
52 -1115.61164604  
53 -1115.61164603  
54 -1115.61164653  
55 -1115.61164601  
56 -1115.61164600  
57 -1115.61164600  
58 -1115.61164600  
59 -1115.61164600  
60 -1115.61164600  
61 -1115.61164600  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.93356 0.06449661919
b 1.15137 0.03840556923
c 1.01268 0.03377936879

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -101.4498 29.1864
2 A 42.6809 0.1271
3 A 109.5742 1.5608
4 A 120.8461 0.2816
5 A 141.3009 0.4608
6 A 153.0905 0.5214
7 A 203.9633 11.9945
8 A 285.7030 14.2962
9 A 296.4979 0.5568
10 A 317.8158 15.1014
11 A 380.6176 3.5635
12 A 575.2859 9.3632
13 A 636.1445 270.3095
14 A 646.7356 186.4862
15 A 775.3853 30.6669
16 A 875.0431 0.5446
17 A 990.1782 18.7689
18 A 1011.6721 2.2596
19 A 1044.2047 0.3570
20 A 1062.9094 6.4691
21 A 1072.9951 4.3749
22 A 1179.8283 1.3326
23 A 1301.4469 2.6140
24 A 1413.1041 0.0957
25 A 1437.6579 8.5019
26 A 1461.3423 18.6464
27 A 1500.2418 6.7973
28 A 1509.1418 4.2534
29 A 1512.0022 9.3156
30 A 1527.2444 13.4161
31 A 1670.0489 86.0643
32 A 3013.5877 9.2885
33 A 3048.1173 17.6970
34 A 3077.4217 15.6482
35 A 3114.6867 8.2962
36 A 3140.9325 7.7887
37 A 3151.3626 13.6228
38 A 3167.5452 4.3099
39 A 3186.2595 17.5416
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE HURRIEDER I GO, THE BEHINDER I GET.