WebMO Job Summary
556650: C5H8 1,4-pentadiene C2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
8
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-195.297760319 Hartree
ZPE
0.113866 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-195.177880 Hartree
Enthalpy
-195.176936 Hartree
Free Energy
-195.212490 Hartree
C
v
20.601 cal/mol-K
Entropy
74.830 cal/mol-K
Dipole Moment
0.0677 Debye
Server
batch (569713)
CPU time
636.9 sec
Geometry Sequence Energies
Step
Energy
0
-195.290702782
1
-195.291742275
2
-195.292656307
3
-195.253308519
4
-195.294433858
5
-195.296416160
6
-195.297429064
7
-195.297750023
8
-195.297757334
9
-195.297760223
10
-195.297760319
11
-195.297760319
12
-195.297760319
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.97205
0.66619587875
b
2.33174
0.07777847433
c
2.31397
0.07718573094
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
88.8918
0.0060
2
B
103.2158
0.0269
3
A
299.4298
0.0880
4
A
372.5489
0.4549
5
B
453.6261
2.9103
6
B
614.5373
9.6596
7
A
679.6540
7.7315
8
B
906.1082
8.6365
9
A
918.8031
4.1721
10
B
941.3872
33.6431
11
A
942.4938
36.1673
12
B
972.4546
2.1361
13
A
1036.9364
8.8298
14
B
1039.3060
12.7549
15
A
1094.0703
1.4520
16
B
1179.5636
2.7839
17
A
1275.0801
0.0846
18
B
1318.7959
7.6505
19
A
1333.1337
0.0098
20
B
1345.4666
0.4202
21
A
1470.8621
0.0345
22
B
1472.8183
2.4139
23
A
1502.2911
5.0516
24
B
1721.9881
17.5226
25
A
1736.1132
0.6291
26
A
3021.5932
24.5924
27
B
3060.4440
18.1978
28
B
3147.9644
32.5406
29
A
3148.2117
10.1100
30
B
3157.2310
10.8009
31
A
3157.8849
1.4342
32
B
3234.2832
24.2491
33
A
3234.3580
19.4375
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE'