WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H7Cl(1+,2)
Symmetry	CS
Basis	6-31G(d)
UB3LYP Energy	-730.838240874 Hartree
ZPE	0.117516 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-730.713420 Hartree
Enthalpy	-730.712476 Hartree
Free Energy	-730.754032 Hartree
Cv	27.067 cal/mol-K
Entropy	87.463 cal/mol-K
Dipole Moment	5.2218 Debye
Server	batch (331968)
CPU time	886.3 sec

Geometry Sequence Energies

Step	Energy
0	-730.588993634
1	-730.736462288
2	-730.800630733
3	-730.831137449
4	-730.836870394
5	-730.838024908
6	-730.838232400
7	-730.838240874
8	-730.838240874
9	-730.838240874
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.508132
2	C	0.195930
3	C	-0.116989
4	C	-0.102002
5	C	-0.063422
6	C	-0.096881
7	C	-0.118943
8	H	0.238772
9	H	0.234967
10	H	0.241691
11	H	0.230672
12	H	0.223503
13	Cl	0.083719
14	H	0.278557
15	H	0.278557

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	51.4057	4.4759
2	A"	153.0169	4.7274
3	A'	179.5359	0.8239
4	A'	339.5074	2.0707
5	A"	356.0786	0.0677
6	A"	384.3350	0.2953
7	A'	489.6260	0.8387
8	A"	546.7150	16.2771
9	A'	560.3256	0.1258
10	A"	705.8632	30.6999
11	A'	736.6260	90.1597
12	A"	810.2437	0.9069
13	A'	843.7508	35.7258
14	A"	866.7390	24.8112
15	A"	971.2910	10.2099
16	A'	991.0608	45.1021
17	A'	998.7159	2.9191
18	A"	1010.0700	0.7623
19	A"	1028.6730	0.0522
20	A'	1086.9114	6.4449
21	A'	1141.2344	4.2369
22	A"	1175.2181	0.8235
23	A'	1200.3617	0.3589
24	A'	1230.5717	0.8534
25	A'	1294.5262	50.7564
26	A'	1333.4229	4.1807
27	A'	1394.4393	114.2004
28	A'	1406.6384	31.7831
29	A'	1414.8944	6.4311
30	A'	1485.9081	120.7596
31	A'	1539.7464	41.0588
32	A'	1658.9656	51.5880
33	A'	3004.5988	234.9546
34	A"	3028.9251	12.2484
35	A'	3214.0486	0.6588
36	A'	3224.2865	0.3232
37	A'	3234.2609	1.8435
38	A'	3242.1374	4.7718
39	A'	3248.7683	6.2375
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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