WebMO Job Summary

556252: C6H10O hexa-2,4-dien-1-ol s-trans, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -309.832562134 Hartree
ZPE 0.146909 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.676985 Hartree
Enthalpy -309.676041 Hartree
Free Energy -309.718909 Hartree
Cv 29.859 cal/mol-K
Entropy 90.224 cal/mol-K
Dipole Moment 1.4979 Debye
Server batch (569315)
CPU time 1364.8 sec

Geometry Sequence Energies

Step Energy  
0 -309.831879835  
1 -309.832523249  
2 -309.832556245  
3 -309.832560098  
4 -309.832561372  
5 -309.832562027  
6 -309.832562134  
7 -309.832562134  
8 -309.832562134  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.20403 0.50715185103
b 0.77878 0.02597730461
c 0.76699 0.02558403254

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 65.7554 0.6285
2 A 103.8914 3.0547
3 A 142.0477 5.6712
4 A 165.3944 2.1508
5 A 231.0526 4.3892
6 A 267.6777 108.8281
7 A 291.7509 2.0558
8 A 340.7540 7.0055
9 A 381.8053 0.8675
10 A 511.7032 11.4198
11 A 545.0917 5.7374
12 A 786.7576 2.3440
13 A 872.4999 0.6296
14 A 945.7961 15.4510
15 A 970.4278 4.8997
16 A 981.8489 0.3681
17 A 1039.8532 74.9517
18 A 1052.2882 40.7492
19 A 1074.1503 0.0435
20 A 1101.3780 38.4887
21 A 1120.6767 25.7711
22 A 1201.9906 0.9982
23 A 1243.2220 30.6556
24 A 1255.1008 58.4290
25 A 1297.6728 16.4376
26 A 1333.4793 0.1260
27 A 1346.3873 2.2746
28 A 1373.7251 3.2429
29 A 1441.1197 6.8339
30 A 1469.2106 44.0495
31 A 1507.5934 6.0314
32 A 1520.2653 7.2381
33 A 1539.1707 0.7756
34 A 1710.2661 0.7941
35 A 1745.0100 12.7919
36 A 2961.4654 78.5561
37 A 3004.4104 57.7310
38 A 3027.2274 44.8005
39 A 3070.7163 25.9676
40 A 3115.1409 9.7585
41 A 3137.1016 0.8772
42 A 3139.5600 5.7234
43 A 3148.1093 53.0614
44 A 3162.4872 29.7425
45 A 3742.7054 4.6014
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.