WebMO Job Summary

513436: C6H13O(+1) pinacol rearrangement cation 1 Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H13O(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -311.479010778 Hartree
ZPE 0.179311 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.290049 Hartree
Enthalpy -311.289104 Hartree
Free Energy -311.333156 Hartree
Cv 35.309 cal/mol-K
Entropy 92.714 cal/mol-K
Dipole Moment 2.3495 Debye
Server batch (526476)
CPU time 1310.1 sec

Geometry Sequence Energies

Step Energy  
0 -311.479007442  
1 -311.479010662  
2 -311.479010778  
3 -311.479010778  
4 -311.479010778  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.07298 0.10250357933
b 2.29848 0.07666904015
c 1.89646 0.06325909640

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 53.7453 3.8953
2 A" 119.4076 0.9958
3 A" 175.4544 0.1822
4 A" 199.3090 7.4716
5 A' 260.1996 0.4168
6 A' 271.2294 0.3330
7 A" 273.3065 12.5650
8 A" 295.9815 191.3321
9 A' 326.1656 1.4885
10 A' 380.8968 14.8228
11 A" 420.5703 10.9849
12 A' 464.9068 3.0236
13 A' 509.2752 6.5022
14 A" 544.0057 0.8959
15 A' 686.5599 0.2335
16 A" 830.9255 0.0071
17 A' 855.8998 29.4067
18 A" 918.2962 1.3885
19 A' 937.5904 72.0071
20 A' 995.2339 12.1129
21 A" 996.4466 0.7076
22 A' 1007.3093 52.2407
23 A" 1073.5950 18.6423
24 A' 1121.6501 258.0225
25 A" 1130.5052 2.3790
26 A' 1191.4734 151.3302
27 A' 1269.7971 30.1403
28 A' 1305.6620 114.7180
29 A' 1352.8890 133.4755
30 A' 1356.2890 68.6504
31 A' 1389.2789 24.1139
32 A" 1411.7820 0.1242
33 A" 1433.0627 13.6078
34 A" 1456.2679 29.8822
35 A' 1460.3184 12.9878
36 A" 1499.3502 3.9356
37 A' 1500.5607 17.4313
38 A" 1501.5467 13.7711
39 A' 1501.9434 1.3998
40 A' 1515.9708 22.7692
41 A' 1544.5649 38.4375
42 A' 3025.4610 88.4559
43 A' 3034.3116 25.4299
44 A" 3061.4833 13.0141
45 A" 3069.8890 12.8033
46 A" 3075.9951 8.5918
47 A' 3078.1683 11.3199
48 A" 3154.3989 12.2701
49 A' 3157.1702 5.3952
50 A" 3175.8292 4.3309
51 A' 3179.2183 17.4820
52 A' 3200.5520 13.4759
53 A' 3208.8845 11.5254
54 A' 3748.0433 98.4692
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.