WebMO Job Summary

Overview

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 (342980)
CPU time	230.8 sec

Geometry Sequence Energies

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

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.116478
2	C	-0.075701
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	0.254535
10	H	0.276698
11	H	0.215006
12	H	0.218629
13	H	0.226556
14	H	0.218598

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	101.4088	0.0044
2	A'	181.7742	0.6912
3	A"	247.1419	6.1398
4	A'	371.5793	0.9574
5	A"	390.3563	0.0000
6	A"	442.1082	3.8575
7	A'	585.1085	13.9516
8	A'	609.9839	4.4338
9	A"	646.3793	37.3716
10	A"	791.8507	27.9725
11	A'	802.8794	44.1720
12	A"	841.3336	1.1411
13	A"	940.3458	15.3635
14	A'	962.4377	90.7688
15	A"	999.0553	3.1125
16	A'	1003.6148	19.8019
17	A"	1011.3538	0.1141
18	A'	1034.4048	5.2363
19	A"	1048.0089	1.1710
20	A'	1135.2699	6.5108
21	A'	1210.3648	6.7297
22	A'	1223.0130	41.4784
23	A'	1279.9599	39.4600
24	A'	1377.1483	37.0144
25	A'	1423.9888	38.5897
26	A'	1465.5933	163.8873
27	A'	1494.5103	92.9788
28	A'	1548.5829	130.0121
29	A'	1591.5158	1.0131
30	A'	1655.5418	311.4161
31	A'	3212.6216	5.9921
32	A'	3217.1590	1.9191
33	A'	3220.8671	1.1013
34	A'	3231.1604	1.2281
35	A'	3239.2794	2.1848
36	A'	3242.8591	0.7341
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote