WebMO Job Summary
135400: C5H10 1-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
-196.598960105 Hartree
ZPE
0.136315 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-196.453713 Hartree
Enthalpy
-196.452579 Hartree
Free Energy
-196.500193 Hartree
C
v
26.902 cal/mol-K
Entropy
83.458 cal/mol-K
Dipole Moment
0.4405 Debye
Server
class (136509)
CPU time
918.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.598960105
1
-196.598960105
2
-196.598960105
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.43975
0.61508385244
b
2.10949
0.07036501232
c
2.07556
0.06923322934
Partial Charges
Atom
Symbol
Charge
1
C
-0.254539
2
C
-0.072356
3
C
-0.503677
4
H
0.115333
5
H
0.112916
6
H
0.114022
7
H
0.107416
8
H
0.096690
9
C
0.186017
10
C
-0.351742
11
H
0.083762
12
H
0.090160
13
H
0.075852
14
H
0.108442
15
H
0.091704
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
97.1378
0.0668
2
A
102.5624
0.0485
3
A
230.2775
0.0880
4
A
245.7352
0.0255
5
A
383.6016
0.2117
6
A
437.4998
1.4623
7
A
642.5623
10.7744
8
A
751.2931
2.2437
9
A
878.3572
0.2435
10
A
888.8588
7.3729
11
A
944.5077
42.1552
12
A
951.7030
1.0793
13
A
1023.6184
8.7712
14
A
1031.9626
4.1588
15
A
1049.3442
6.7429
16
A
1113.6449
0.5333
17
A
1198.5096
0.2988
18
A
1268.0436
0.1152
19
A
1301.8822
2.8636
20
A
1323.6550
0.3146
21
A
1335.4638
0.6229
22
A
1380.7106
0.9378
23
A
1414.0155
2.1511
24
A
1457.4163
1.2018
25
A
1483.0947
3.4841
26
A
1494.3668
0.7216
27
A
1499.4936
7.4831
28
A
1509.2595
8.1583
29
A
1700.2632
17.0314
30
A
2989.6278
16.9673
31
A
3011.5459
22.3218
32
A
3018.3120
37.2164
33
A
3029.4862
13.2087
34
A
3048.1868
16.1440
35
A
3077.8711
58.6985
36
A
3082.6207
38.7073
37
A
3110.0379
26.8758
38
A
3123.8633
5.4547
39
A
3205.1700
17.0347
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.