WebMO Job Summary
324284: 1-bromo-2-chloroethyne, 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
4
BrCl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-3110.52535947 Hartree
Dipole Moment
0.1913 Debye
Server
batch (332038)
CPU time
11.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.6634287
0.95610906596
b
1.0034468
0.03347138239
c
0.9815311
0.03274035333
Partial Charges
Atom
Symbol
Charge
1
C
-0.371080
2
C
-0.286353
3
Br
-0.114126
4
H
0.203911
5
H
0.203911
6
Cl
-0.053895
7
H
0.208816
8
H
0.208816
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
44.8040
54.3152
2
C*
38.7339
47.8426
3
Br
2454.1127
841.2926
4
H*
2.9665
8.9811
5
H*
2.9665
8.9811
6
Cl
856.0093
334.7893
7
H*
3.1526
6.3274
8
H*
3.1526
6.3274
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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