WebMO Job Summary
359137: Ethane (C2H6), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
6
Symmetry
D3D
Basis
6-31G(d)
RHF Energy
-79.2285170053 Hartree
MP2 Energy
-79.494741952675 Hartree
ZPE
0.077177 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-79.414138 Hartree
Enthalpy
-79.413194 Hartree
Free Energy
-79.438948 Hartree
C
v
9.768 cal/mol-K
Entropy
54.204 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (368856)
CPU time
13.3 sec
Geometry Sequence Energies
Step
Energy
0
-79.2254142827
1
-79.2285793929
2
-79.2285170053
3
-79.2285170053
4
-79.2285170053
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
80.43861
2.68314321636
b
20.03934
0.66844043155
c
20.03934
0.66844043155
Partial Charges
Atom
Symbol
Charge
1
C
-0.473097
2
C
-0.473097
3
H
0.157699
4
H
0.157699
5
H
0.157699
6
H
0.157699
7
H
0.157699
8
H
0.157699
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1U
331.3084
0.0000
2
EU
849.2707
4.6734
3
EU
849.2707
4.6734
4
A1G
1050.3385
0.0000
5
EG
1270.7652
0.0000
6
EG
1270.7652
0.0000
7
A2U
1464.7036
1.7673
8
A1G
1491.9997
0.0000
9
EG
1568.6330
0.0000
10
EG
1568.6330
0.0000
11
EU
1572.7929
8.6214
12
EU
1572.7929
8.6214
13
A1G
3111.5052
0.0000
14
A2U
3112.7244
45.2413
15
EG
3187.9612
0.0000
16
EG
3187.9612
0.0000
17
EU
3207.7224
54.7617
18
EU
3207.7224
54.7617
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)