WebMO Job Summary
324325: 3-bromoprop-1-ene, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
3
H
5
Br
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2689.00106444 Hartree
Dipole Moment
1.7505 Debye
Server
batch (332079)
CPU time
12.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.9303338
0.96501206178
b
1.8719257
0.06244072024
c
1.7779141
0.05930483081
Partial Charges
Atom
Symbol
Charge
1
C
-0.324780
2
C
-0.059812
3
C
-0.329847
4
H
0.138064
5
H
0.149184
6
H
0.159306
7
Br
-0.132265
8
H
0.200074
9
H
0.200074
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
37.0430
40.5170
2
C*
134.7935
106.1043
3
C*
108.4098
126.9202
4
H*
4.9458
6.8975
5
H*
5.2089
6.0108
6
H*
5.9171
7.4885
7
Br
2463.9638
840.6328
8
H*
3.6365
10.2039
9
H*
3.6365
10.2039
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON