WebMO Job Summary
392031: C2H5Cl chloroethane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
Cl
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-539.483964932 Hartree
ZPE
0.066283 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-539.413630 Hartree
Enthalpy
-539.412686 Hartree
Free Energy
-539.443930 Hartree
C
v
12.565 cal/mol-K
Entropy
65.758 cal/mol-K
Dipole Moment
2.2492 Debye
Server
class (393609)
CPU time
318.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-539.481650165
1
-539.483541227
2
-539.483946823
3
-539.483962737
4
-539.483964932
5
-539.483964932
6
-539.483964932
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
31.57004
1.05306318280
b
5.36299
0.17889009069
c
4.86330
0.16222222642
Partial Charges
Atom
Symbol
Charge
1
C
-0.404834
2
C
-0.218261
3
Cl
-0.048996
4
H
0.142818
5
H
0.142818
6
H
0.122292
7
H
0.132081
8
H
0.132081
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
257.3538
0.0524
2
A'
328.3034
2.8728
3
A'
645.6861
32.2299
4
A"
791.2252
2.9535
5
A'
977.2620
21.9636
6
A"
1074.3695
0.0067
7
A'
1085.2369
0.7766
8
A"
1275.0447
0.5126
9
A'
1313.1781
38.3966
10
A'
1416.3925
5.8048
11
A"
1484.7711
9.2922
12
A'
1492.2082
1.3137
13
A'
1501.4559
3.4841
14
A'
3027.5505
17.4928
15
A'
3080.2021
2.2106
16
A'
3095.0629
30.9763
17
A"
3106.9451
6.2905
18
A"
3142.7252
13.3135
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY