WebMO Job Summary
385250: C5H6O2 ethyl propiolate TS, Transition State Optimization - Gaussian
Raw Output
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Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
C
5
H
6
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-344.6176731 Hartree
ZPE
0.098049 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-344.512446 Hartree
Enthalpy
-344.511502 Hartree
Free Energy
-344.551443 Hartree
C
v
24.682 cal/mol-K
Entropy
84.063 cal/mol-K
Dipole Moment
3.4830 Debye
Server
class (386833)
CPU time
2015.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-344.617689112
1
-344.617719446
2
-344.617667088
3
-344.617670380
4
-344.617671637
5
-344.617673100
6
-344.617673100
7
-344.617673100
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.79372
0.15990128744
b
1.66551
0.05555543362
c
1.31670
0.04392038441
Partial Charges
Atom
Symbol
Charge
1
C
-0.029225
2
O
-0.386101
3
C
0.235411
4
O
-0.366207
5
C
-0.376516
6
H
0.125269
7
H
0.128451
8
H
0.132832
9
H
0.129663
10
H
0.115987
11
C
1.019558
12
C
-0.887424
13
H
0.158303
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-125.6805
4.2280
2
A
58.9917
0.5442
3
A
157.6725
0.7724
4
A
188.2495
1.0637
5
A
242.6029
0.3117
6
A
257.8074
2.0567
7
A
367.9281
7.1871
8
A
533.8238
9.8645
9
A
608.0547
8.0874
10
A
655.4976
41.8453
11
A
726.2082
33.2646
12
A
748.3900
3.9535
13
A
824.2351
2.5666
14
A
842.3861
19.6888
15
A
930.9151
23.3266
16
A
1040.0646
108.6712
17
A
1124.5330
75.5705
18
A
1165.3974
449.7986
19
A
1172.4178
162.4813
20
A
1301.9085
0.8819
21
A
1403.7683
2.2442
22
A
1424.6669
15.2317
23
A
1483.8524
7.6580
24
A
1501.9406
2.7025
25
A
1519.8107
2.8743
26
A
1776.8834
328.5454
27
A
2196.3441
53.3563
28
A
3015.3757
28.0467
29
A
3038.3585
14.2653
30
A
3058.9827
14.1631
31
A
3103.0482
20.8145
32
A
3114.0341
22.6007
33
A
3454.3034
58.7740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE