WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C6H4ClNO2
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-896.510882206 Hartree
ZPE	0.093091 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-896.409787 Hartree
Enthalpy	-896.408843 Hartree
Free Energy	-896.451262 Hartree
Cv	29.519 cal/mol-K
Entropy	89.279 cal/mol-K
Dipole Moment	3.2980 Debye
Server	class (199797)
CPU time	1321.9 sec

Step	Energy (au)
0	-896.510882206
1	-896.510882206
2	-896.510882206
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.98399	0.13289160196
b	0.56788	0.01894243784
c	0.49703	0.01657913622

Atom	Symbol	Charge
1	C	-0.339188
2	C	0.757389
3	C	-0.339188
4	C	-0.791357
5	C	1.309925
6	C	-0.791357
7	H	0.127694
8	Cl	-0.007032
9	H	0.127694
10	H	0.146063
11	N	-0.040261
12	O	-0.153222
13	O	-0.153222
14	H	0.146063

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A2	56.3105	0.0000
2	B1	91.9773	3.2979
3	B2	196.3627	2.9982
4	B1	274.8175	1.0672
5	A1	313.8499	0.5421
6	B2	331.0960	0.0023
7	A2	424.1144	0.0000
8	B1	485.4156	9.4966
9	B2	532.5297	1.5735
10	A1	533.2336	21.9831
11	B2	641.0802	0.7118
12	B1	702.1507	8.7836
13	A1	743.7126	2.2160
14	B1	766.5934	29.0819
15	A2	837.0179	0.0000
16	A1	866.5500	59.7336
17	B1	871.7024	34.5673
18	B1	985.8166	0.2246
19	A2	989.3046	0.0000
20	A1	1033.2126	19.4845
21	A1	1101.2780	80.0912
22	A1	1121.2249	33.7486
23	B2	1125.2701	7.2690
24	A1	1196.6337	5.8699
25	B2	1314.7942	4.1348
26	B2	1339.5418	12.5202
27	A1	1366.8688	378.5868
28	B2	1431.8031	0.8322
29	A1	1511.8264	45.6378
30	B2	1565.4257	225.2045
31	A1	1619.1436	65.1990
32	B2	1638.0621	51.1840
33	A1	3203.2645	0.0206
34	B2	3203.7228	0.3701
35	B2	3223.0947	2.6900
36	A1	3223.4780	4.3448
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce