WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C6H5Br
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-2805.86689539 Hartree
ZPE	0.091253 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2805.770002 Hartree
Enthalpy	-2805.769058 Hartree
Free Energy	-2805.805802 Hartree
Cv	21.069 cal/mol-K
Entropy	77.335 cal/mol-K
Dipole Moment	1.8477 Debye
Server	chem344 (2214016)
CPU time	5676.7 sec

Step	Energy
0	-2805.86448847
1	-2805.86684982
2	-2805.86689242
3	-2805.86689539
4	-2805.86689539
5	-2805.86689539
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.73896	0.19143109998
b	0.99826	0.03329836937
c	0.85035	0.02836462284

Atom	Symbol	Charge
1	C	-0.081609
2	C	-0.116775
3	C	0.017053
4	C	-0.116775
5	C	-0.081609
6	C	-0.114130
7	H	0.108099
8	H	0.107113
9	H	0.135814
10	Br	-0.100107
11	H	0.135814
12	H	0.107113

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	B1	175.1011	0.4691
2	B2	256.9160	0.0110
3	A1	324.6654	1.5921
4	A2	419.3268	0.0000
5	B1	478.8398	8.7865
6	B2	626.5418	0.2410
7	A1	688.2176	18.5715
8	B1	717.0383	25.0388
9	B1	770.4558	55.3372
10	A2	870.2750	0.0000
11	B1	950.5729	2.3466
12	A2	1011.5685	0.0000
13	A1	1017.5414	15.7744
14	B1	1033.0615	0.0982
15	A1	1061.1893	12.1450
16	A1	1111.7214	21.3919
17	B2	1111.9756	4.0427
18	B2	1182.2020	0.0022
19	A1	1207.6097	0.0000
20	B2	1322.0986	0.0631
21	B2	1348.9665	1.0239
22	B2	1493.3140	8.6152
23	A1	1524.3124	38.8377
24	A1	1661.4458	24.4381
25	B2	1668.2249	1.7236
26	A1	3185.7486	0.0209
27	B2	3194.8033	5.1687
28	A1	3206.7105	5.4954
29	B2	3216.4843	1.6529
30	A1	3218.6260	1.8071
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"