WebMO Job Summary
392030: C2H5F fluoroethane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
5
F
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-179.127043494 Hartree
ZPE
0.067565 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-179.055608 Hartree
Enthalpy
-179.054663 Hartree
Free Energy
-179.084658 Hartree
C
v
11.737 cal/mol-K
Entropy
63.128 cal/mol-K
Dipole Moment
2.0799 Debye
Server
class (393608)
CPU time
256.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-179.121419518
1
-179.126742202
2
-179.127018174
3
-179.127043494
4
-179.127043494
5
-179.127043494
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
36.22419
1.20830891616
b
9.30014
0.31021927843
c
8.16032
0.27219897573
Partial Charges
Atom
Symbol
Charge
1
C
-0.322451
2
C
0.041524
3
F
-0.308275
4
H
0.110174
5
H
0.110174
6
H
0.119027
7
H
0.124914
8
H
0.124914
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
247.3632
0.4674
2
A'
408.1661
6.4330
3
A"
814.2924
0.8959
4
A'
877.0241
25.8440
5
A'
1042.3448
91.8420
6
A'
1118.1820
19.0899
7
A"
1182.5276
4.5369
8
A"
1295.5924
0.1239
9
A'
1398.7545
1.8931
10
A'
1419.8051
23.2676
11
A"
1481.4628
6.2677
12
A'
1498.6286
1.6992
13
A'
1516.8565
2.0143
14
A'
3032.2361
13.5969
15
A'
3039.2926
31.5368
16
A"
3077.4196
11.5518
17
A'
3095.1909
26.4980
18
A"
3112.6656
38.2433
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.