WebMO Job Summary
385320: C5H6O2 s-cis ethyl propiolate (THF, 298), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) Temperature=298
Method
B3LYP
Stoichiometry
C
5
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-344.64186781 Hartree
ZPE
0.098852 Hartree
Conditions
298.000K, 1.00000 atm
Internal Energy
-344.535305 Hartree
Enthalpy
-344.534361 Hartree
Free Energy
-344.575275 Hartree
C
v
26.293 cal/mol-K
Entropy
86.154 cal/mol-K
Dipole Moment
2.6599 Debye
Server
class (386903)
CPU time
1693.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-344.641766292
1
-344.641822697
2
-344.641216439
3
-344.641866919
4
-344.641867810
5
-344.641867810
6
-344.641867810
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.45491
0.21531262137
b
1.48207
0.04943653386
c
1.22380
0.04082157397
Partial Charges
Atom
Symbol
Charge
1
C
0.087959
2
O
-0.400702
3
C
0.261278
4
C
0.528300
5
C
-0.389824
6
H
0.181993
7
O
-0.465780
8
C
-0.490282
9
H
0.139920
10
H
0.131858
11
H
0.131858
12
H
0.141712
13
H
0.141712
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
71.5585
0.7623
2
A"
121.3919
6.9449
3
A'
128.8216
6.4650
4
A"
246.0574
0.8909
5
A'
248.5447
7.9766
6
A"
297.4900
0.0017
7
A'
373.2747
14.6343
8
A'
525.0440
1.1872
9
A'
607.9577
8.4288
10
A'
688.4652
54.0348
11
A"
733.2023
41.5104
12
A"
771.8844
40.6083
13
A"
818.7295
0.0501
14
A'
869.9196
22.1628
15
A'
932.9659
10.1113
16
A'
1024.4644
88.9439
17
A'
1133.2376
13.3686
18
A"
1173.7944
6.2264
19
A'
1238.9367
933.8740
20
A"
1298.0632
1.6855
21
A'
1398.7689
5.6067
22
A'
1421.3533
10.1358
23
A"
1479.2683
10.3590
24
A'
1488.2758
2.4065
25
A'
1509.6609
14.9680
26
A'
1716.9926
538.5809
27
A'
2208.0626
87.9343
28
A'
3039.3883
17.8732
29
A'
3062.9214
16.9941
30
A"
3096.9682
0.3475
31
A'
3105.6789
27.0923
32
A"
3120.2953
46.3493
33
A'
3439.4171
86.1697
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE