WebMO Job Summary

135430: C5H11Br 2-bromopentane, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Method B3LYP
Stoichiometry C5H11Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2768.88101858 Hartree
Dipole Moment 2.2310 Debye
Server class (136539)
CPU time 34.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.2428481 0.10816976923
b 1.1868238 0.03958818070
c 0.9139141 0.03048489299

Partial Charges

Atom Symbol Charge
1 C -0.444695  
2 C -0.257017  
3 C -0.246116  
4 C -0.115190  
5 C -0.440101  
6 H 0.168806  
7 H 0.150078  
8 H 0.165746  
9 Br -0.173705  
10 H 0.176181  
11 H 0.138602  
12 H 0.150794  
13 H 0.162554  
14 H 0.130699  
15 H 0.147347  
16 H 0.145772  
17 H 0.140246  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 15.3531 23.3447
2 C* 24.7811 17.6163
3 C* 43.6236 35.4587
4 C* 64.6514 51.8583
5 C* 27.9986 39.5431
6 H* 1.7429 8.9593
7 H* 1.2847 10.3097
8 H* 1.5909 6.8423
9 Br 2255.2310 1148.4678
10 H* 4.1062 7.8953
11 H* 1.6850 6.3571
12 H* 1.6999 4.0180
13 H* 2.0585 6.9376
14 H* 1.3263 6.6607
15 H* 1.1496 10.1100
16 H* 0.9022 8.0569
17 H* 0.8928 8.4971
*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

IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW