WebMO Job Summary
324252: but-2-enoic acid, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
4
H
6
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-306.439691637 Hartree
Dipole Moment
1.9164 Debye
Server
batch (332006)
CPU time
17.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.4884443
0.31650043378
b
1.7823718
0.05945352368
c
1.5148683
0.05053056738
Partial Charges
Atom
Symbol
Charge
1
C
-0.495958
2
C
-0.072608
3
C
-0.152762
4
C
0.574094
5
O
-0.645061
6
H
0.410106
7
O
-0.468754
8
H
0.148989
9
H
0.182075
10
H
0.164527
11
H
0.177676
12
H
0.177676
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
16.9785
27.5485
2
C*
139.2368
172.5116
3
C*
116.4796
95.2169
4
C*
181.8359
92.6955
5
O
73.2791
233.7924
6
H*
7.9778
9.2899
7
O
-152.7663
597.0218
8
H*
5.7396
6.4390
9
H*
7.4065
4.7071
10
H*
1.5295
7.4912
11
H*
1.8313
6.9680
12
H*
1.8313
6.9680
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA