WebMO Job Summary
567495: 8. Cyclopentadiene NMR (C5H6), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
5
H
6
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-194.078678171 Hartree
Dipole Moment
0.4663 Debye
Server
chem344 (2215474)
CPU time
544.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.5427891
0.28495677166
b
8.2927966
0.27661791945
c
4.3191933
0.14407278051
Partial Charges
Atom
Symbol
Charge
1
C
-0.215387
2
C
-0.148279
3
C
-0.129110
4
C
-0.129110
5
C
-0.148279
6
H
0.131829
7
H
0.120956
8
H
0.120956
9
H
0.131829
10
H
0.132297
11
H
0.132297
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
48.453
19.7415
2
C*
157.6266
190.6810
3
C*
155.6764
171.1711
4
C*
155.6764
171.1710
5
C*
157.6266
190.6809
6
H*
7.3032
3.4456
7
H*
7.3288
4.9918
8
H*
7.3288
4.9918
9
H*
7.3032
3.4456
10
H*
3.031
9.2543
11
H*
3.031
9.2543
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS