WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C6H4BrNO2
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-3010.37471072 Hartree
ZPE	0.094369 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3010.272241 Hartree
Enthalpy	-3010.271297 Hartree
Free Energy	-3010.314650 Hartree
Cv	29.386 cal/mol-K
Entropy	91.243 cal/mol-K
Dipole Moment	3.0776 Debye
Server	chem344 (2213925)
CPU time	12270.1 sec

Step	Energy
0	-3010.37258016
1	-3010.37461135
2	-3010.37470327
3	-3010.37471072
4	-3010.37471072
5	-3010.37471072
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.01938	0.13407208530
b	0.37933	0.01265308682
c	0.34662	0.01156199867

Atom	Symbol	Charge
1	C	-0.103703
2	C	-0.102171
3	C	0.009148
4	C	-0.102171
5	C	-0.103703
6	C	0.054397
7	N	0.355016
8	O	-0.279556
9	O	-0.279556
10	H	0.159280
11	H	0.146909
12	Br	-0.060078
13	H	0.146909
14	H	0.159280

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A2	63.6444	0.0000
2	B1	84.3607	2.6828
3	B2	178.3935	2.4610
4	A1	255.9345	0.1512
5	B1	271.8258	2.1131
6	B2	318.0387	0.3367
7	A2	426.3083	0.0000
8	B1	484.8625	9.2690
9	A1	497.9710	15.0611
10	B2	539.8886	1.9594
11	B2	637.2151	0.6644
12	B1	709.6597	7.4021
13	A1	738.9339	0.3830
14	B1	786.5675	38.5209
15	A2	867.5430	0.0000
16	B1	894.1863	30.3411
17	A1	895.6720	81.8994
18	B1	1015.0070	0.9107
19	A2	1022.6994	0.0000
20	A1	1036.0461	19.2368
21	A1	1109.9582	19.6930
22	B2	1131.7556	6.1504
23	A1	1151.1180	42.8644
24	A1	1209.2835	0.8488
25	B2	1317.9448	1.8454
26	B2	1347.8620	14.1480
27	B2	1452.6674	3.9746
28	A1	1470.0767	350.2665
29	A1	1526.2914	32.1675
30	A1	1661.9064	51.1470
31	B2	1665.1957	77.4684
32	B2	1728.5461	244.6239
33	A1	3220.2873	1.0055
34	B2	3220.8830	0.0074
35	B2	3242.1035	6.6702
36	A1	3242.4112	5.1151
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS