WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C6H5F
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-331.588963693 Hartree
ZPE	0.091923 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-331.491887 Hartree
Enthalpy	-331.490943 Hartree
Free Energy	-331.525213 Hartree
Cv	20.176 cal/mol-K
Entropy	72.126 cal/mol-K
Dipole Moment	1.6393 Debye
Server	class (147397)
CPU time	876 sec

Step	Energy (au)
0	-331.496637312
1	-331.532681972
2	-331.576106239
3	-331.580352567
4	-331.588121739
5	-331.588928106
6	-331.588963693
7	-331.588963693
8	-331.588963693
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.70478	0.19029097790
b	2.57108	0.08576199739
c	1.77232	0.05911823172

Atom	Symbol	Charge
1	C	0.013380
2	C	-0.061815
3	C	-0.122272
4	C	-0.061815
5	C	0.013380
6	C	0.100454
7	F	-0.345749
8	H	0.100465
9	H	0.088688
10	H	0.086131
11	H	0.088688
12	H	0.100465

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	B1	236.6584	0.0846
2	B2	404.6560	2.0605
3	A2	424.3351	0.0000
4	B1	508.2814	11.3631
5	A1	525.5904	6.3352
6	B2	629.5820	0.1865
7	B1	694.1770	23.1532
8	B1	767.0252	66.9600
9	A1	821.9931	29.1873
10	A2	828.8040	0.0000
11	B1	909.6318	7.9324
12	A2	967.5142	0.0000
13	B1	986.9689	0.1618
14	A1	1022.7087	0.4337
15	A1	1038.8623	3.8232
16	B2	1089.6889	6.9902
17	A1	1176.3874	16.9818
18	B2	1181.1180	0.1666
19	A1	1238.7009	106.5604
20	B2	1324.2978	0.3776
21	B2	1345.7687	0.5129
22	B2	1491.9372	1.1304
23	A1	1528.1304	77.0999
24	A1	1633.7678	48.6882
25	B2	1641.9338	8.6030
26	A1	3167.7576	0.0429
27	B2	3176.5809	8.6928
28	A1	3188.2742	15.2097
29	B2	3198.3931	3.9206
30	A1	3200.0967	0.0151
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman