WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C7H5ClO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-805.318939275 Hartree
ZPE	0.100577 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-805.210967 Hartree
Enthalpy	-805.210023 Hartree
Free Energy	-805.251597 Hartree
Cv	27.443 cal/mol-K
Entropy	87.500 cal/mol-K
Dipole Moment	4.1550 Debye
Server	class (123022)
CPU time	2355 sec

Step	Energy (au)
0	-805.300097496
1	-805.317074877
2	-805.318485913
3	-805.318888293
4	-805.318935320
5	-805.318938970
6	-805.318939275
7	-805.318939275
8	-805.318939275
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.13027	0.10441456803
b	0.92620	0.03089470650
c	0.71473	0.02384082658

Atom	Symbol	Charge
1	C	-0.182431
2	C	-0.024457
3	C	-0.250141
4	C	-0.890114
5	C	1.037181
6	C	0.201943
7	H	0.125513
8	C	-0.207735
9	O	-0.317703
10	Cl	0.076406
11	H	0.143311
12	H	0.095512
13	H	0.096722
14	H	0.095994

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	42.0142	0.2139
2	A"	152.3032	0.3154
3	A'	190.3175	0.8886
4	A'	314.8234	16.4735
5	A'	410.3141	12.9213
6	A"	411.9651	0.0082
7	A"	433.7502	0.1940
8	A'	502.8652	5.1180
9	A'	632.6884	2.4762
10	A"	663.6088	20.0284
11	A'	681.0809	105.2380
12	A"	699.3303	49.4086
13	A"	794.3752	20.9913
14	A"	858.7339	0.0435
15	A'	878.3827	240.5584
16	A"	961.6881	2.0145
17	A"	994.5473	0.0682
18	A"	1011.4571	0.0240
19	A'	1020.5709	2.3001
20	A'	1048.5105	2.1775
21	A'	1109.9937	2.9004
22	A'	1187.7783	5.2140
23	A'	1193.9292	138.8909
24	A'	1217.8039	73.7203
25	A'	1333.9264	2.3762
26	A'	1355.7063	6.7857
27	A'	1483.5848	18.6109
28	A'	1523.1406	0.2904
29	A'	1617.7020	7.9969
30	A'	1634.7016	23.2106
31	A'	1828.0518	331.3965
32	A'	3168.7414	0.4811
33	A'	3180.8856	8.1717
34	A'	3189.4613	9.6747
35	A'	3203.3979	4.1826
36	A'	3216.2269	0.8352
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Spring appears, and we are once more children. -- Anonymous