WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H7(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-270.678587364 Hartree
ZPE	0.119483 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-270.553664 Hartree
Enthalpy	-270.552720 Hartree
Free Energy	-270.588141 Hartree
Cv	20.973 cal/mol-K
Entropy	74.550 cal/mol-K
Dipole Moment	0.0002 Debye
Server	localhost (2078)
CPU time	182.8 sec

Step	Energy
0	-270.638610686
1	-270.672031552
2	-270.678275658
3	-270.678568053
4	-270.678586488
5	-270.678587364
6	-270.678587364
7	-270.678587364
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.74810	0.12502315852
b	3.74700	0.12498646647
c	1.87377	0.06250223947

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	225.7309	0.0000
2	A"	225.9037	0.0000
3	A'	440.1824	0.0000
4	A'	440.2502	0.0000
5	A"	564.7764	0.0000
6	A"	564.8377	0.0000
7	A"	664.5839	88.2627
8	A'	881.3786	0.0000
9	A"	892.2510	0.0000
10	A"	892.2727	0.0000
11	A'	900.2684	0.0000
12	A'	900.3129	0.0000
13	A'	1017.5097	3.8355
14	A'	1017.7485	3.8382
15	A"	1062.5505	0.0000
16	A"	1062.6366	0.0000
17	A"	1080.4008	0.0000
18	A"	1080.4283	0.0000
19	A'	1260.6300	0.0000
20	A'	1260.7047	0.0000
21	A'	1319.9085	0.0000
22	A'	1319.9671	0.0000
23	A'	1450.2204	0.0000
24	A'	1528.7227	41.9709
25	A'	1528.8408	41.9814
26	A'	1571.5167	0.0005
27	A'	1571.7174	0.0003
28	A'	1643.2404	0.0000
29	A'	1643.5322	0.0001
30	A'	3193.9658	0.0000
31	A'	3194.0024	0.0000
32	A'	3202.5217	0.0000
33	A'	3202.5637	0.0000
34	A'	3211.8582	1.9951
35	A'	3212.0014	2.0021
36	A'	3217.0322	0.0001
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945