WebMO Job Summary
262093: C4H8 trans-2-butene C2h (EtOH), 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=ethanol)
Method
B3LYP
Stoichiometry
C
4
H
8
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-157.279744054 Hartree
ZPE
0.107155 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.167107 Hartree
Enthalpy
-157.166163 Hartree
Free Energy
-157.199325 Hartree
C
v
18.354 cal/mol-K
Entropy
69.795 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (263038)
CPU time
383.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-157.279744054
1
-157.279744054
2
-157.279744054
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.97425
1.16661540565
b
3.71902
0.12405315413
c
3.50634
0.11695891296
Partial Charges
Atom
Symbol
Charge
1
C
-0.517712
2
C
0.064869
3
C
0.064869
4
C
-0.517712
5
H
0.126005
6
H
0.126005
7
H
0.116832
8
H
0.084001
9
H
0.084001
10
H
0.126005
11
H
0.116832
12
H
0.126005
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
180.1574
2.1880
2
BG
233.3082
0.0000
3
AU
244.8699
6.5765
4
BU
282.7656
1.9354
5
AG
500.3425
0.0000
6
BG
763.6343
0.0000
7
AG
872.5125
0.0000
8
BU
986.4032
29.9320
9
AU
994.1495
67.6515
10
BU
1067.4028
5.3664
11
AU
1069.2836
2.5335
12
BG
1070.9490
0.0000
13
AG
1164.6842
0.0000
14
AG
1331.7452
0.0000
15
BU
1333.6621
6.9211
16
BU
1407.2606
5.2780
17
AG
1409.9937
0.0000
18
AU
1469.3144
23.2296
19
BG
1469.7129
0.0000
20
AG
1478.7900
0.0000
21
BU
1487.0479
30.5261
22
AG
1725.6059
0.0000
23
BU
3007.9664
98.4765
24
AG
3008.7002
0.0000
25
AU
3047.3097
63.1518
26
BG
3048.0611
0.0000
27
BU
3081.9376
33.8192
28
AG
3082.9232
0.0000
29
AG
3103.6660
0.0000
30
BU
3111.3996
111.2627
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT.