WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C4H9Br
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2729.5607849 Hartree
Dipole Moment	1.8559 Debye
Server	batch (332046)
CPU time	29 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.8403481	0.12810022392
b	2.4608146	0.08208393955
c	1.6026074	0.05345722873

Atom	Symbol	Charge
1	C	-0.436171
2	C	-0.112327
3	C	-0.251616
4	C	-0.452829
5	H	0.142367
6	H	0.174673
7	H	0.141140
8	H	0.142273
9	H	0.150953
10	Br	-0.140481
11	H	0.170357
12	H	0.161095
13	H	0.162150
14	H	0.148417

Atom	Symbol	Isotropic	Anisotropy
1	C*	29.6737	41.7661
2	C*	55.8893	37.7133
3	C*	36.8328	30.2493
4	C*	16.2273	21.8755
5	H*	0.8618	10.6177
6	H*	1.8624	5.4009
7	H*	0.5438	8.9376
8	H*	1.5749	8.2816
9	H*	1.2796	6.2283
10	Br	2394.1098	891.9123
11	H*	3.3206	8.7339
12	H*	1.5926	9.2952
13	H*	1.2991	6.9664
14	H*	1.1477	10.2660
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE