WebMO Job Summary

134124: C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2h, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Method B3LYP
Stoichiometry C16H14
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -618.117382549 Hartree
Dipole Moment 0.0000 Debye
Server class (135062)
CPU time 96.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5785706 0.08601185691
b 0.1440888 0.00480628502
c 0.1364634 0.00455192905

Partial Charges

Atom Symbol Charge
1 C -0.130207  
2 C -0.129498  
3 C -0.130082  
4 C -0.180703  
5 C 0.178005  
6 C -0.194353  
7 H 0.127782  
8 C -0.206359  
9 C -0.103580  
10 C -0.103580  
11 C -0.206359  
12 C 0.178005  
13 C -0.180703  
14 C -0.130082  
15 C -0.129498  
16 C -0.130207  
17 C -0.194353  
18 H 0.127782  
19 H 0.130496  
20 H 0.129999  
21 H 0.130342  
22 H 0.128600  
23 H 0.123136  
24 H 0.126422  
25 H 0.126422  
26 H 0.123136  
27 H 0.128600  
28 H 0.130342  
29 H 0.129999  
30 H 0.130496  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 121.9244 163.7879
2 C* 120.5966 163.9736
3 C* 121.7047 163.9728
4 C* 116.5013 161.4600
5 C* 130.0241 180.2537
6 C* 124.3464 146.4264
7 H* 6.8438 6.4130
8 C* 128.0663 109.8417
9 C* 121.9298 132.9349
10 C* 121.9298 132.9349
11 C* 128.0663 109.8417
12 C* 130.0241 180.2537
13 C* 116.5013 161.4600
14 C* 121.7047 163.9728
15 C* 120.5966 163.9736
16 C* 121.9244 163.7879
17 C* 124.3464 146.4264
18 H* 6.8438 6.4130
19 H* 7.1421 4.6023
20 H* 7.0070 4.1778
21 H* 7.1830 5.0093
22 H* 7.5472 7.9602
23 H* 6.1483 7.8625
24 H* 6.7338 8.2462
25 H* 6.7338 8.2462
26 H* 6.1483 7.8625
27 H* 7.5472 7.9602
28 H* 7.1830 5.0093
29 H* 7.0070 4.1778
30 H* 7.1421 4.6023
*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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