WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C4H9Cl
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-618.051202078 Hartree
Dipole Moment	1.9421 Debye
Server	batch (332001)
CPU time	21.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.6115444	0.15382456353
b	3.3187302	0.11070092364
c	2.0996969	0.07003834966

Atom	Symbol	Charge
1	C	-0.431881
2	C	-0.202608
3	C	-0.249002
4	C	-0.449445
5	H	0.143221
6	H	0.173909
7	H	0.141473
8	H	0.143872
9	H	0.152070
10	Cl	-0.073197
11	H	0.176866
12	H	0.161274
13	H	0.162879
14	H	0.150569

Atom	Symbol	Isotropic	Anisotropy
1	C*	28.2064	39.9669
2	C*	56.9204	35.4445
3	C*	35.9016	29.1850
4	C*	14.8291	20.3768
5	H*	0.8284	10.2194
6	H*	1.6897	5.0239
7	H*	0.5362	8.7341
8	H*	1.4868	7.5293
9	H*	1.2452	5.8036
10	Cl	826.7571	340.2685
11	H*	3.3026	7.2638
12	H*	1.4524	8.9569
13	H*	1.1739	6.5166
14	H*	1.0348	9.4084
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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