WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H8(2-)
Symmetry	D8H
Basis	6-31G(d)
RB3LYP Energy	-309.424903477 Hartree
ZPE	0.125544 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-309.292464 Hartree
Enthalpy	-309.291520 Hartree
Free Energy	-309.327219 Hartree
Cv	28.627 cal/mol-K
Entropy	75.135 cal/mol-K
Dipole Moment	0.0000 Debye
Server	localhost (613)
CPU time	41.7 sec

Step	Energy
0	-309.415380311
1	-309.424802466
2	-309.424903477
3	-309.424903477
4	-309.424903477
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.52886	0.08435368978
b	2.52886	0.08435368978
c	1.26443	0.04217684489

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	E2U	206.6818	0.0000
2	E2U	206.6818	0.0000
3	E2G	336.6130	0.0000
4	E2G	336.6130	0.0000
5	E3G	495.1231	0.0000
6	E3G	495.1231	0.0000
7	B2U	555.0471	0.0000
8	E2U	588.0819	0.0000
9	E2U	588.0819	0.0000
10	A2U	610.0290	41.5513
11	E1G	618.2930	0.0000
12	E1G	618.2930	0.0000
13	E3G	737.4252	0.0000
14	E3G	737.4252	0.0000
15	A1G	750.3358	0.0000
16	E3U	780.3661	0.0000
17	E3U	780.3661	0.0000
18	B2U	832.6501	0.0000
19	E1U	900.4968	46.0683
20	E1U	900.4968	46.0683
21	B1G	994.8179	0.0000
22	E2G	1183.1595	0.0000
23	E2G	1183.1595	0.0000
24	B2G	1313.0567	0.0000
25	E3U	1314.6783	0.0000
26	E3U	1314.6783	0.0000
27	A2G	1411.3694	0.0000
28	E1U	1476.5260	43.4605
29	E1U	1476.5260	43.4605
30	E3U	1502.6671	0.0000
31	E3U	1502.6671	0.0000
32	E2G	1553.8312	0.0000
33	E2G	1553.8312	0.0000
34	B2G	1665.8164	0.0000
35	B1G	2905.9512	0.0000
36	E3U	2914.1440	0.0000
37	E3U	2914.1440	0.0000
38	E2G	2941.7526	0.0000
39	E2G	2941.7526	0.0000
40	E1U	2979.7719	908.4289
41	E1U	2979.7719	908.4289
42	A1G	3009.0726	0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)