WebMO Job Summary
385195: C5H6O2 s-cis ethyl propiolate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-344.635739321 Hartree
ZPE
0.098961 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-344.529037 Hartree
Enthalpy
-344.528093 Hartree
Free Energy
-344.569139 Hartree
C
v
26.338 cal/mol-K
Entropy
86.390 cal/mol-K
Dipole Moment
2.1516 Debye
Server
class (386778)
CPU time
1986.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-344.597028497
1
-344.630503559
2
-344.630427820
3
-344.635347004
4
-344.635740014
5
-344.635736751
6
-344.635739240
7
-344.635734139
8
-344.635743492
9
-344.635739321
10
-344.635739321
11
-344.635739321
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.48470
0.21630630881
b
1.48369
0.04949057124
c
1.22589
0.04089128887
Partial Charges
Atom
Symbol
Charge
1
C
0.091724
2
C
-0.478995
3
H
0.128685
4
H
0.127969
5
H
0.127969
6
O
-0.392780
7
C
0.193822
8
C
0.583206
9
C
-0.397183
10
H
0.155025
11
O
-0.405802
12
H
0.133180
13
H
0.133180
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
65.2234
0.5714
2
A"
119.3923
4.3841
3
A'
129.1094
4.4019
4
A"
244.2344
0.5821
5
A'
250.8445
4.9646
6
A"
298.5297
0.0003
7
A'
374.7225
9.7668
8
A'
526.2432
0.6400
9
A'
607.5219
5.1803
10
A'
670.3367
41.9446
11
A"
714.5895
34.0771
12
A"
771.3618
25.9343
13
A"
815.4748
0.0020
14
A'
874.2955
12.4628
15
A'
932.5443
6.2205
16
A'
1037.7265
54.1578
17
A'
1135.2627
8.2640
18
A"
1176.7646
3.7899
19
A'
1244.1811
694.6186
20
A"
1297.3285
0.9660
21
A'
1398.9984
2.6515
22
A'
1426.4417
8.6095
23
A"
1487.2403
7.4586
24
A'
1498.4526
2.3202
25
A'
1515.8351
8.3960
26
A'
1754.2855
314.3974
27
A'
2213.5056
50.2000
28
A'
3038.2355
15.0770
29
A'
3055.0558
11.5558
30
A"
3089.3571
0.8593
31
A'
3102.9775
20.8721
32
A"
3115.9192
31.9736
33
A'
3456.9722
59.6834
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI