WebMO Job Summary
410911: C2H6 eclipsed-ethane D3h, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
C
2
H
6
Symmetry
D3H
Basis
6-311+G(2d,p)
RB3LYP Energy
-79.8541245918 Hartree
ZPE
0.073888 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-79.777187 Hartree
Enthalpy
-79.776243 Hartree
Free Energy
-79.801421 Hartree
C
v
8.291 cal/mol-K
Entropy
52.991 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (412480)
CPU time
143.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-79.8539236874
1
-79.8541129061
2
-79.8541245918
3
-79.8541245918
4
-79.8541245918
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
81.35507
2.71371303143
b
19.62326
0.65456149667
c
19.62326
0.65456149667
Partial Charges
Atom
Symbol
Charge
1
C
-0.317742
2
C
-0.317742
3
H
0.105914
4
H
0.105914
5
H
0.105914
6
H
0.105914
7
H
0.105914
8
H
0.105914
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1"
-297.2033
0.0000
2
E'
897.9817
2.9997
3
E'
897.9819
2.9997
4
A1'
989.0210
0.0000
5
E"
1173.5213
0.0000
6
E"
1173.5215
0.0000
7
A2"
1409.9604
0.9506
8
A1'
1438.5105
0.0000
9
E"
1502.0774
0.0000
10
E"
1502.0775
0.0000
11
E'
1511.1093
12.5421
12
E'
1511.1096
12.5430
13
A2"
3032.6033
65.0275
14
A1'
3039.3304
0.0000
15
E"
3076.9247
0.0000
16
E"
3076.9253
0.0000
17
E'
3100.1115
55.4632
18
E'
3100.1115
55.4633
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI