WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry	C6H7NO
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-362.809553823 Hartree
Dipole Moment	1.9811 Debye
Server	chem344 (2214000)
CPU time	2096.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.6524536	0.18854555707
b	1.4868947	0.04959746853
c	1.1786978	0.03931712652

Atom	Symbol	Charge
1	C	-0.158802
2	C	-0.187248
3	C	0.206016
4	C	-0.149051
5	C	-0.137328
6	C	0.202681
7	N	-0.422461
8	H	0.179168
9	H	0.179551
10	H	0.094589
11	H	0.114691
12	O	-0.354189
13	H	0.252763
14	H	0.085589
15	H	0.094031

Atom	Symbol	Isotropic	Anisotropy
1	C*	131.8035	161.9639
2	C*	130.7069	153.2215
3	C*	168.7948	156.5863
4	C*	134.4655	174.0113
5	C*	134.2452	166.5169
6	C*	160.8039	190.7865
7	N	195.8186	98.8383
8	H*	2.9892	11.3311
9	H*	3.0004	11.3983
10	H*	7.2151	6.7072
11	H*	7.4117	5.9212
12	O	222.6681	71.7416
13	H*	3.6957	14.0187
14	H*	6.9518	5.7790
15	H*	7.0825	6.6379
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)