WebMO Job Summary
135402: C5H10 trans-2-pentene C1 (85 C), 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 Geom=Connectivity Temperature=358
Method
B3LYP
Stoichiometry
C
5
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.603589329 Hartree
ZPE
0.135930 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-196.458531 Hartree
Enthalpy
-196.457397 Hartree
Free Energy
-196.505226 Hartree
C
v
27.228 cal/mol-K
Entropy
83.836 cal/mol-K
Dipole Moment
0.0501 Debye
Server
class (136511)
CPU time
899.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.603589329
1
-196.603589329
2
-196.603589329
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
17.36380
0.57919402362
b
2.08190
0.06944470898
c
2.02483
0.06754105869
Partial Charges
Atom
Symbol
Charge
1
C
-0.547929
2
C
0.033899
3
C
0.099310
4
C
-0.165250
5
C
-0.442714
6
H
0.111432
7
H
0.117686
8
H
0.111774
9
H
0.105626
10
H
0.088315
11
H
0.065830
12
H
0.070036
13
H
0.121222
14
H
0.109510
15
H
0.121255
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
95.4678
0.3914
2
A
174.3364
0.9819
3
A
207.8552
0.1987
4
A
212.9761
0.8995
5
A
303.9370
1.2267
6
A
410.0874
1.4654
7
A
489.3495
0.0481
8
A
766.9222
1.0759
9
A
815.8843
0.9173
10
A
884.7018
1.3364
11
A
948.7141
8.8505
12
A
996.3599
37.4077
13
A
1028.7025
5.9792
14
A
1070.8985
0.7059
15
A
1079.0403
1.6215
16
A
1100.8018
2.2613
17
A
1179.4879
0.1855
18
A
1277.9855
0.2388
19
A
1322.9228
6.6964
20
A
1339.0710
1.4748
21
A
1369.5293
0.7274
22
A
1409.9205
1.8404
23
A
1415.4993
2.9257
24
A
1479.8439
7.7135
25
A
1483.7627
2.2012
26
A
1493.3036
11.7334
27
A
1497.7122
6.0743
28
A
1505.8464
6.7509
29
A
1728.4154
0.5472
30
A
2997.4127
30.4958
31
A
3009.5587
38.3705
32
A
3020.8147
33.6461
33
A
3040.9055
9.0857
34
A
3048.8620
20.3254
35
A
3080.8458
35.7639
36
A
3084.2303
6.4753
37
A
3086.9098
36.1698
38
A
3096.4915
15.1475
39
A
3110.9763
58.6413
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN