WebMO Job Summary

557216: C9H9N3 N-benzyl triazole, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C9H9N3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -512.58984863 Hartree
Dipole Moment 4.6003 Debye
Server batch (570279)
CPU time 347.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5300911 0.08439475485
b 0.5284109 0.01762589038
c 0.5006384 0.01669949949

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 54.1694 31.4542
2 N 8.8863 175.8378
3 C* 115.5237 119.6103
4 C* 127.4889 101.6056
5 N -96.0629 425.3785
6 N -109.0161 314.2201
7 H* 7.3691 3.4983
8 H* 6.9715 6.2079
9 C* 129.9652 171.7091
10 C* 122.0570 169.6101
11 C* 122.7320 168.3052
12 C* 121.7046 168.8273
13 C* 121.3407 164.7204
14 C* 120.9307 147.5872
15 H* 7.1103 6.3873
16 H* 7.2254 4.4920
17 H* 7.2004 4.0782
18 H* 7.2387 5.1892
19 H* 7.2415 9.4414
20 H* 5.8282 5.4766
21 H* 4.6354 6.1153
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

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