WebMO Job Summary
262157: C5H10 trans 2-pentene C1 (H2O,95C), 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=Water) temperature=368.0
Method
B3LYP
Stoichiometry
C
5
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.604784369 Hartree
ZPE
0.135649 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.459562 Hartree
Enthalpy
-196.458397 Hartree
Free Energy
-196.508030 Hartree
C
v
27.990 cal/mol-K
Entropy
84.633 cal/mol-K
Dipole Moment
0.0581 Debye
Server
class (263102)
CPU time
1327.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.604778619
1
-196.604784369
2
-196.604784369
3
-196.604784369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
17.36414
0.57920536480
b
2.07946
0.06936331934
c
2.02270
0.06747000954
Partial Charges
Atom
Symbol
Charge
1
C
-0.443440
2
C
-0.177362
3
C
0.054253
4
C
0.015129
5
C
-0.548708
6
H
0.127610
7
H
0.127778
8
H
0.117120
9
H
0.085510
10
H
0.082351
11
H
0.110485
12
H
0.096692
13
H
0.117249
14
H
0.118421
15
H
0.116910
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
96.6674
0.7521
2
A
174.3166
1.7429
3
A
208.5024
0.3711
4
A
214.9495
1.5004
5
A
303.8797
2.1408
6
A
409.7269
2.2365
7
A
487.6888
0.0863
8
A
767.2109
2.5397
9
A
816.5679
2.0489
10
A
882.8133
3.0539
11
A
945.4490
17.5746
12
A
995.8530
68.6593
13
A
1026.6057
10.6329
14
A
1069.9502
1.2921
15
A
1076.7785
2.7764
16
A
1097.6273
4.1486
17
A
1176.1374
0.5255
18
A
1276.5026
0.2170
19
A
1320.0288
8.3685
20
A
1334.6406
2.0577
21
A
1367.1772
0.5513
22
A
1402.1898
1.6244
23
A
1408.5456
3.5583
24
A
1468.9107
12.6194
25
A
1472.6889
3.5385
26
A
1481.8403
17.6127
27
A
1486.8432
7.7155
28
A
1497.0361
11.4656
29
A
1721.2260
0.6246
30
A
2996.7737
51.1327
31
A
3008.4338
52.2736
32
A
3018.0028
50.2119
33
A
3039.6609
16.8274
34
A
3048.0073
31.5461
35
A
3078.3378
65.2832
36
A
3081.7522
18.0815
37
A
3082.0922
60.1750
38
A
3094.0659
28.2352
39
A
3107.3951
89.0016
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KINETICS FACT --------- = ------- MECHANISM FICTION