WebMO Job Summary
254255: C2H6 staggered ethane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
6
Symmetry
D3D
Basis
6-31G(d)
RB3LYP Energy
-79.8304174812 Hartree
ZPE
0.075235 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-79.751712 Hartree
Enthalpy
-79.750768 Hartree
Free Energy
-79.776602 Hartree
C
v
9.991 cal/mol-K
Entropy
54.373 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259602)
CPU time
73.8 sec
Geometry Sequence Energies
Step
Energy
0
-79.8294151405
1
-79.8303303255
2
-79.8304159302
3
-79.8304174812
4
-79.8304174812
5
-79.8304174812
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
80.18376
2.67464233540
b
19.89309
0.66356205665
c
19.89309
0.66356205665
Partial Charges
Atom
Symbol
Charge
1
C
-0.432818
2
C
-0.432818
3
H
0.144273
4
H
0.144273
5
H
0.144273
6
H
0.144273
7
H
0.144273
8
H
0.144273
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1U
312.8697
0.0000
2
EU
831.9539
4.6716
3
EU
831.9541
4.6703
4
A1G
1010.0524
0.0000
5
EG
1235.1572
0.0000
6
EG
1235.1604
0.0000
7
A2U
1432.2952
0.2606
8
A1G
1453.8835
0.0000
9
EG
1531.9553
0.0000
10
EG
1531.9559
0.0000
11
EU
1537.5988
7.4660
12
EU
1537.6006
7.4680
13
A1G
3047.7987
0.0000
14
A2U
3048.6419
59.0491
15
EG
3099.2154
0.0000
16
EG
3099.2155
0.0000
17
EU
3123.5926
73.8407
18
EU
3123.5944
73.8329
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN