WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C6H5BrO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-2881.07715482 Hartree
ZPE	0.093800 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2880.976346 Hartree
Enthalpy	-2880.975402 Hartree
Free Energy	-2881.016403 Hartree
Cv	25.514 cal/mol-K
Entropy	86.294 cal/mol-K
Dipole Moment	3.1075 Debye
Server	class (226138)
CPU time	2031.8 sec

Step	Energy (au)
0	-2881.05730245
1	-2881.07618752
2	-2881.07696776
3	-2881.07711832
4	-2881.07714850
5	-2881.07715109
6	-2881.07715426
7	-2881.07715470
8	-2881.07715482
9	-2881.07715482
10	-2881.07715482
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.93596	0.13128949361
b	0.71908	0.02398592696
c	0.66123	0.02205625867

Atom	Symbol	Charge
1	C	0.119683
2	C	-0.208470
3	C	0.040268
4	C	0.122663
5	C	0.040268
6	C	-0.208470
7	H	0.117310
8	H	0.111537
9	O	-0.455746
10	H	0.111537
11	H	0.117310
12	Br	-0.064564
13	H	0.156674

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A'	61.5664	4.0273
2	A'	180.4519	5.9895
3	A"	186.1386	2.8125
4	A'	305.3707	8.1506
5	A"	397.3065	0.8823
6	A"	456.9399	10.3307
7	A'	506.3570	2.6552
8	A'	537.8820	29.7097
9	A"	581.3435	0.4569
10	A'	759.3300	36.2392
11	A'	769.5192	2.6990
12	A"	771.7556	0.7717
13	A'	872.0094	52.0842
14	A'	905.9291	20.1054
15	A'	971.3604	1.2805
16	A"	1011.9080	0.7173
17	A'	1021.1625	2.7617
18	A"	1050.3347	10.7926
19	A'	1124.4556	22.5624
20	A"	1164.4398	7.4076
21	A'	1199.1725	11.5626
22	A"	1276.1868	26.0449
23	A"	1370.0056	0.5403
24	A"	1415.9091	12.1284
25	A'	1419.2235	4.5482
26	A"	1644.1984	5.9046
27	A'	1683.2051	25.5039
28	A'	1718.4853	315.2614
29	A'	3088.6597	1.5744
30	A"	3170.0793	0.8812
31	A'	3170.7158	1.4659
32	A"	3190.0909	5.0476
33	A'	3191.9313	0.3203
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER