WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry	C7H5BrO2
Symmetry	CS
Basis	CC-pVTZ
RM062X Energy	-2994.45764852 Hartree
Dipole Moment	1.4244 Debye
Server	chem344 (2213986)
CPU time	3158.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.9073178	0.13033409266
b	0.3710195	0.01237587838
c	0.3388445	0.01130263591

Atom	Symbol	Charge
1	C	0.019966
2	C	-0.115884
3	C	-0.078085
4	C	-0.080110
5	C	-0.059935
6	C	-0.128374
7	H	0.140588
8	H	0.145515
9	C	0.348815
10	O	-0.318420
11	H	0.271387
12	O	-0.347440
13	H	0.141097
14	H	0.138715
15	Br	-0.077832

Atom	Symbol	Isotropic	Anisotropy
1	C	166.9441	159.3427
2	C	152.5337	181.3146
3	C	151.8903	211.6586
4	C	147.3376	187.1769
5	C	154.1047	219.3628
6	C	153.1784	182.7721
7	H	8.2589	10.5428
8	H	9.0724	8.2560
9	C	180.9073	101.5946
10	O	131.5521	197.1807
11	H	6.5289	11.7679
12	O	-116.0995	611.4265
13	H	8.8823	8.8762
14	H	8.199	10.5645
15	Br	2072.9491	1201.0983
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS