WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C6H4BrF
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-2905.11610194 Hartree
ZPE	0.083171 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2905.026488 Hartree
Enthalpy	-2905.025544 Hartree
Free Energy	-2905.064359 Hartree
Cv	23.944 cal/mol-K
Entropy	81.694 cal/mol-K
Dipole Moment	0.2798 Debye
Server	chem344 (2213755)
CPU time	6755.9 sec

Step	Energy
0	-2905.11561099
1	-2905.11608465
2	-2905.11610098
3	-2905.11610194
4	-2905.11610194
5	-2905.11610194
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.71585	0.19066023335
b	0.62392	0.02081173103
c	0.56252	0.01876364748

Atom	Symbol	Charge
1	C	0.280966
2	C	-0.181673
3	C	-0.103637
4	C	0.001329
5	C	-0.103637
6	C	-0.181673
7	H	0.132558
8	H	0.143773
9	Br	-0.093661
10	H	0.143773
11	H	0.132558
12	F	-0.170676

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	B1	114.9601	0.4651
2	B2	227.0126	0.5693
3	A1	295.5781	0.1055
4	B1	333.0814	1.9303
5	B2	425.1248	2.5645
6	A2	432.7590	0.0000
7	B1	520.5743	17.4913
8	A1	609.5571	32.9312
9	B2	642.4612	0.0570
10	B1	728.4767	0.1140
11	A1	847.6042	1.5148
12	A2	849.9842	0.0000
13	B1	872.0912	67.7577
14	B1	983.7581	0.3798
15	A2	1003.1354	0.0000
16	A1	1037.3571	20.3347
17	A1	1105.7779	34.0386
18	B2	1120.6241	7.3937
19	A1	1185.6444	6.0418
20	A1	1295.9662	104.0916
21	B2	1317.2438	1.9589
22	B2	1321.7567	0.0317
23	B2	1454.2307	2.0455
24	A1	1545.2723	175.9878
25	A1	1678.5578	19.8009
26	B2	1680.4318	3.6327
27	A1	3211.9241	0.2450
28	B2	3213.4573	0.0205
29	B2	3226.2528	0.1896
30	A1	3227.1455	0.9562
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE