WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H6Cl(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-730.261609399 Hartree
ZPE	0.108852 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-730.146139 Hartree
Enthalpy	-730.145195 Hartree
Free Energy	-730.184305 Hartree
Cv	24.830 cal/mol-K
Entropy	82.315 cal/mol-K
Dipole Moment	1.9008 Debye
Server	batch (331969)
CPU time	212 sec

Step	Energy
0	-730.261609399
1	-730.261609399
2	-730.261609399
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.88302	0.16288001481
b	1.00000	0.03335640952
c	0.83002	0.02768648703

Atom	Symbol	Charge
1	C	-0.116479
2	C	-0.075700
3	C	-0.115495
4	C	-0.126390
5	C	0.197972
6	C	-0.122716
7	H	0.220274
8	C	-0.271488
9	Cl	0.254536
10	H	0.276698
11	H	0.215006
12	H	0.218629
13	H	0.226556
14	H	0.218598

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	101.4083	0.0044
2	A'	181.7741	0.6912
3	A"	247.1412	6.1399
4	A'	371.5794	0.9574
5	A"	390.3563	0.0000
6	A"	442.1083	3.8573
7	A'	585.1087	13.9516
8	A'	609.9837	4.4337
9	A"	646.3794	37.3715
10	A"	791.8508	27.9722
11	A'	802.8796	44.1718
12	A"	841.3357	1.1416
13	A"	940.3457	15.3632
14	A'	962.4384	90.7685
15	A"	999.0551	3.1129
16	A'	1003.6148	19.8020
17	A"	1011.3556	0.1140
18	A'	1034.4050	5.2365
19	A"	1048.0084	1.1711
20	A'	1135.2700	6.5105
21	A'	1210.3646	6.7289
22	A'	1223.0137	41.4804
23	A'	1279.9602	39.4593
24	A'	1377.1491	37.0141
25	A'	1423.9884	38.5893
26	A'	1465.5939	163.8900
27	A'	1494.5110	92.9784
28	A'	1548.5833	130.0119
29	A'	1591.5152	1.0137
30	A'	1655.5430	311.4144
31	A'	3212.6222	5.9924
32	A'	3217.1614	1.9206
33	A'	3220.8715	1.0990
34	A'	3231.1537	1.2285
35	A'	3239.2782	2.1869
36	A'	3242.8529	0.7320
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher