WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C7H5ClO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-805.155590104 Hartree
Dipole Moment	3.8301 Debye
Server	batch (332009)
CPU time	66 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.2141805	0.07385711151
b	0.9281082	0.03095835720
c	0.6539816	0.02181447807

Atom	Symbol	Charge
1	C	-0.125304
2	C	-0.128598
3	C	-0.174963
4	C	0.078675
5	C	-0.159269
6	C	-0.067999
7	Cl	-0.000110
8	H	0.189499
9	C	0.194209
10	O	-0.414571
11	H	0.141423
12	H	0.148206
13	H	0.153388
14	H	0.165414

Atom	Symbol	Isotropic	Anisotropy
1	C*	133.3257	152.1114
2	C*	128.8712	165.7530
3	C*	128.4826	173.4637
4	C*	138.8219	159.9430
5	C*	129.3596	157.6036
6	C*	145.1800	112.1141
7	Cl	710.9709	454.0806
8	H*	8.1970	8.1019
9	C*	198.5570	149.2267
10	O	-383.5790	1133.8404
11	H*	10.4204	2.3716
12	H*	7.5040	3.8357
13	H*	7.6228	4.7326
14	H*	7.4923	7.4718
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)