WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-307.464870465 Hartree
ZPE	0.104810 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-307.354560 Hartree
Enthalpy	-307.353615 Hartree
Free Energy	-307.389032 Hartree
Cv	21.797 cal/mol-K
Entropy	74.541 cal/mol-K
Dipole Moment	1.3547 Debye
Server	batch (294183)
CPU time	237 sec

Step	Energy
0	-307.438936368
1	-307.463061677
2	-307.464814256
3	-307.464868819
4	-307.464870465
5	-307.464870465
6	-307.464870465
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.64656	0.18834896774
b	2.61288	0.08715629531
c	1.78629	0.05958422076

Atom	Symbol	Charge
1	C	-0.134208
2	C	-0.135274
3	C	-0.133277
4	C	-0.194546
5	C	0.350047
6	C	-0.158374
7	H	0.138770
8	O	-0.642614
9	H	0.406350
10	H	0.116540
11	H	0.130051
12	H	0.125795
13	H	0.130739

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	233.8938	0.5973
2	A"	360.7278	122.9961
3	A'	406.5753	10.0365
4	A"	422.2237	0.1937
5	A"	517.9823	6.0618
6	A'	535.7600	1.3277
7	A'	632.9029	0.2926
8	A"	699.7466	10.5215
9	A"	762.6072	55.1787
10	A"	823.8208	0.0057
11	A'	833.1422	18.0513
12	A"	885.0716	5.6713
13	A"	951.6443	0.0923
14	A"	979.9898	0.1990
15	A'	1014.9581	1.5190
16	A'	1052.8474	3.5878
17	A'	1104.1426	11.0691
18	A'	1188.3924	7.9123
19	A'	1202.3210	4.4754
20	A'	1212.7062	144.1756
21	A'	1305.2992	78.4412
22	A'	1367.5564	2.5017
23	A'	1386.1845	39.7016
24	A'	1520.9848	30.4445
25	A'	1551.0321	46.6921
26	A'	1657.2710	38.6103
27	A'	1670.0840	39.7803
28	A'	3165.1661	17.7407
29	A'	3186.5939	0.0775
30	A'	3194.9280	24.6065
31	A'	3210.2776	25.1485
32	A'	3218.0193	6.1946
33	A'	3751.3204	37.7675
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."