WebMO Job Summary
324281: (E)-1,2-difluoroethene, 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
2
H
2
F
2
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-277.011586188 Hartree
Dipole Moment
0.0000 Debye
Server
batch (332035)
CPU time
4.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
55.8633158
1.86339963896
b
3.5188995
0.11737785278
c
3.3103749
0.11042222083
Partial Charges
Atom
Symbol
Charge
1
C
0.115071
2
C
0.115071
3
F
-0.302806
4
H
0.187735
5
F
-0.302806
6
H
0.187735
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
156.3805
71.4636
2
C*
156.3805
71.4636
3
F
303.7774
106.1846
4
H*
7.8150
4.5425
5
F
303.7774
106.1846
6
H*
7.8150
4.5425
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521