WebMO Job Summary

127000: C6H10O2 2,5-hexanedione C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H10O2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -385.239037214 Hartree
ZPE 0.148916 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -385.080077 Hartree
Enthalpy -385.079133 Hartree
Free Energy -385.126686 Hartree
Cv 33.330 cal/mol-K
Entropy 100.084 cal/mol-K
Dipole Moment 1.1913 Debye
Server class (127797)
CPU time 3107.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -385.238738213  
1 -385.238988964  
2 -385.238914629  
3 -385.238995258  
4 -385.238998186  
5 -385.239010012  
6 -385.239015590  
7 -385.239024245  
8 -385.239032635  
9 -385.239026325  
10 -385.239036098  
11 -385.239036740  
12 -385.239037054  
13 -385.239037145  
14 -385.239037214  
15 -385.239037214  
16 -385.239037214  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.05527 0.16862565635
b 0.90849 0.03030396448
c 0.79364 0.02647298085

Partial Charges

Atom Symbol Charge
1 C -0.560764  
2 C 0.494773  
3 C -0.196124  
4 C -0.196124  
5 C 0.494773  
6 C -0.560764  
7 H 0.145864  
8 H 0.132930  
9 H 0.141397  
10 O -0.443318  
11 H 0.156117  
12 H 0.129124  
13 H 0.129124  
14 H 0.156117  
15 O -0.443318  
16 H 0.145864  
17 H 0.132930  
18 H 0.141397  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.8726 13.6010
2 A 58.1758 0.0140
3 B 80.2370 0.2298
4 A 98.1991 0.5348
5 B 104.7543 1.8186
6 B 129.1646 12.3455
7 A 254.3045 0.1679
8 A 311.1494 0.2439
9 B 444.9375 9.1355
10 A 476.2972 0.1405
11 B 477.0026 8.6906
12 B 584.4426 17.8898
13 A 598.3246 0.0018
14 A 727.6186 2.6706
15 B 794.3726 2.1673
16 A 863.7537 0.0003
17 B 874.6310 1.6859
18 A 951.5851 1.0755
19 B 963.6064 27.0234
20 A 992.5880 4.6595
21 A 1092.2657 0.0947
22 B 1103.1236 0.9029
23 B 1170.0242 94.0415
24 A 1189.2614 0.0321
25 A 1196.4211 0.5706
26 B 1296.1359 58.6329
27 B 1334.9352 57.9251
28 A 1385.6961 2.7668
29 B 1389.5130 85.8578
30 A 1395.9600 0.2155
31 A 1455.3437 0.1067
32 B 1456.1623 19.5536
33 B 1466.4174 51.7100
34 A 1468.3967 0.2233
35 B 1478.3913 1.0069
36 A 1478.3987 20.8986
37 B 1767.8274 315.1743
38 A 1774.3352 14.6495
39 A 3023.5845 0.0010
40 B 3026.3011 1.9461
41 A 3031.0216 1.3933
42 B 3035.1167 28.9134
43 B 3043.7826 3.6863
44 A 3061.3860 8.0090
45 B 3083.2090 3.6979
46 A 3083.5142 15.4324
47 B 3136.5428 18.1661
48 A 3136.5664 0.3792
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.