WebMO Job Summary
609271: C5H9Cl, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
5
H
9
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-656.125668051 Hartree
Dipole Moment
2.5199 Debye
Server
default (2753881)
CPU time
44.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.7970647
0.22672567367
b
1.2240246
0.04082906582
c
1.0580388
0.03529237550
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
18.1732
19.2946
2
C*
127.7390
142.4484
3
C*
24.8833
37.3617
4
H*
1.4383
5.8785
5
H*
1.5018
7.2767
6
H*
1.5018
7.2767
7
C*
122.4283
64.4384
8
C*
43.4858
42.6455
9
Cl
887.6757
297.0945
10
H*
3.7249
7.7959
11
H*
3.7249
7.7959
12
H*
5.2571
6.9979
13
H*
1.6610
6.1581
14
H*
1.1489
7.7739
15
H*
1.1489
7.7739
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant