WebMO Job Summary
385249: C5H6O2 s-trans ethyl propiolate Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
5
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-344.62791477 Hartree
ZPE
0.098730 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-344.521380 Hartree
Enthalpy
-344.520436 Hartree
Free Energy
-344.561729 Hartree
C
v
26.475 cal/mol-K
Entropy
86.909 cal/mol-K
Dipole Moment
4.7906 Debye
Server
class (386832)
CPU time
1004.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-344.627913398
1
-344.627914770
2
-344.627914770
3
-344.627914770
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.39780
0.14669481779
b
1.84178
0.06143516793
c
1.31958
0.04401645087
Partial Charges
Atom
Symbol
Charge
1
C
0.052507
2
O
-0.456320
3
C
0.421234
4
O
-0.408477
5
C
-0.497025
6
H
0.128570
7
H
0.132312
8
H
0.132312
9
H
0.129938
10
H
0.129938
11
C
0.792006
12
C
-0.714875
13
H
0.157881
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
57.0235
0.1910
2
A"
119.5731
0.3318
3
A'
138.0882
1.7124
4
A'
239.3703
1.8878
5
A"
247.6921
0.3737
6
A"
256.7029
0.3925
7
A'
390.2435
4.4685
8
A'
522.8107
13.1711
9
A'
642.2042
3.0816
10
A'
668.5542
39.8660
11
A"
718.7585
30.7366
12
A'
757.7364
0.7457
13
A"
759.1684
28.9551
14
A"
821.5473
0.5494
15
A'
960.0692
11.4766
16
A'
1054.8773
62.3529
17
A'
1126.6289
62.6525
18
A"
1174.7014
3.5574
19
A'
1231.8229
568.2971
20
A"
1306.6628
1.1088
21
A'
1403.1254
5.4270
22
A'
1425.6828
13.0377
23
A"
1485.8877
7.5566
24
A'
1499.1852
4.9694
25
A'
1516.7730
4.4769
26
A'
1773.9112
402.0638
27
A'
2199.3153
40.2159
28
A'
3039.3855
14.7829
29
A'
3042.1407
17.0171
30
A"
3083.6039
5.2511
31
A'
3104.5093
18.9045
32
A"
3116.7321
27.3312
33
A'
3453.1230
60.1153
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig