WebMO Job Summary

672934: C17H14O UW-Bootcamp trans,trans-dibenzylacetone, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C17H14O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -731.65245499 Hartree
Dipole Moment 3.0859 Debye
Server batch (686271)
CPU time 3945.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6295412 0.05435564360
b 0.1152686 0.00384494663
c 0.1076535 0.00359093423

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 190.1605 158.3069
2 C* 129.3696 123.9761
3 C* 151.1243 167.9491
4 C* 141.8516 198.7075
5 C* 129.6680 180.7042
6 C* 133.4031 183.9208
7 C* 135.7739 186.8312
8 C* 134.1940 183.9703
9 C* 139.7315 169.8563
10 H* 7.7392 7.1222
11 H* 7.6782 5.3800
12 H* 7.6370 5.1820
13 H* 7.6221 5.7544
14 H* 8.2501 8.2398
15 H* 8.2643 7.8828
16 H* 7.2799 9.3224
17 C* 129.3696 123.9761
18 C* 151.1243 167.9491
19 C* 141.8516 198.7075
20 C* 129.6680 180.7042
21 C* 133.4031 183.9208
22 C* 135.7739 186.8312
23 C* 134.1940 183.9703
24 C* 139.7315 169.8563
25 H* 7.7392 7.1222
26 H* 7.6782 5.3800
27 H* 7.6370 5.1820
28 H* 7.6221 5.7544
29 H* 8.2501 8.2398
30 H* 8.2643 7.8828
31 H* 7.2799 9.3224
32 O -206.3622 934.1425
*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

Quote

EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)