WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C7H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-345.561540441 Hartree
Dipole Moment	3.3086 Debye
Server	batch (332049)
CPU time	48.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.0122866	0.16719188446
b	1.5012692	0.05007695023
c	1.1552509	0.03853502212

Atom	Symbol	Charge
1	C	-0.135506
2	C	-0.121319
3	C	-0.132936
4	C	-0.155125
5	C	0.073078
6	C	-0.174679
7	H	0.142128
8	C	0.190500
9	O	-0.422122
10	H	0.135039
11	H	0.169730
12	H	0.144878
13	H	0.144133
14	H	0.142201

Atom	Symbol	Isotropic	Anisotropy
1	C*	127.7946	170.1799
2	C*	132.0737	176.6717
3	C*	128.8654	171.5167
4	C*	127.5628	182.8005
5	C*	138.1205	166.6890
6	C*	129.6558	173.2664
7	H*	7.6849	4.2633
8	C*	199.3299	149.5052
9	O	-373.8601	1120.3194
10	H*	10.4456	2.4669
11	H*	8.4549	5.5934
12	H*	7.7375	5.1631
13	H*	7.7325	5.1438
14	H*	7.6527	4.8655
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE