WebMO Job Summary
632564: C17H18O2 S,S-acetal of hydrobenzoin C2 (PCM=chloroform), NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connectivity
Stoichiometry
C
17
H
18
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-809.338490737 Hartree
Dipole Moment
0.8189 Debye
Server
batch (645839)
CPU time
8465.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.4080823
0.01361216032
b
0.3554814
0.01185758316
c
0.2171265
0.00724256045
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
94.1327
39.1113
2
C*
94.1327
39.1113
3
C*
144.5951
189.5911
4
C*
131.7087
189.8308
5
C*
133.8645
186.4859
6
C*
133.4983
185.6673
7
C*
133.1279
184.5356
8
C*
134.0789
172.4728
9
H*
7.0103
9.1780
10
H*
7.4432
5.6313
11
H*
7.6268
4.2863
12
H*
7.8209
5.7172
13
H*
8.1030
10.9086
14
H*
4.8377
5.6699
15
O
182.4541
96.0555
16
C*
117.4131
44.6126
17
O
182.4541
96.0555
18
C*
27.7729
42.7079
19
H*
1.5297
8.6103
20
H*
1.7582
7.1001
21
H*
1.6310
8.1742
22
C*
27.7729
42.7079
23
H*
1.6310
8.1742
24
H*
1.5297
8.6103
25
H*
1.7582
7.1001
26
C*
144.5951
189.5911
27
C*
134.0789
172.4728
28
C*
133.1279
184.5356
29
C*
133.4983
185.6673
30
C*
133.8645
186.4859
31
C*
131.7087
189.8308
32
H*
8.1030
10.9086
33
H*
7.8209
5.7172
34
H*
7.6268
4.2863
35
H*
7.4432
5.6313
36
H*
7.0103
9.1780
37
H*
4.8377
5.6699
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.