WebMO Job Summary
113972: C2H6 ethane eclipsed TS, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
6
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-79.8259275182 Hartree
ZPE
0.074857 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-79.748035 Hartree
Enthalpy
-79.747090 Hartree
Free Energy
-79.772258 Hartree
C
v
8.168 cal/mol-K
Entropy
52.969 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (116075)
CPU time
12.6 sec
Geometry Sequence Energies
Step
Energy
0
-79.8241637733
1
-79.8257482847
2
-79.8259150443
3
-79.8259275182
4
-79.8259275182
5
-79.8259275182
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
80.83964
2.69652013727
b
19.54965
0.65210613137
c
19.54965
0.65210613137
Partial Charges
Atom
Symbol
Charge
1
C
-0.442837
2
C
-0.442837
3
H
0.147612
4
H
0.147612
5
H
0.147612
6
H
0.147612
7
H
0.147612
8
H
0.147612
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1"
-304.7998
0.0000
2
E'
911.5012
4.4278
3
E'
911.5036
4.4290
4
A1'
1006.5145
0.0000
5
E"
1186.7660
0.0000
6
E"
1186.7688
0.0000
7
A2"
1431.4171
0.2069
8
A1'
1474.4633
0.0000
9
E"
1532.8753
0.0000
10
E"
1532.8793
0.0000
11
E'
1542.7453
8.8112
12
E'
1542.7511
8.8105
13
A2"
3056.0038
61.5233
14
A1'
3062.7176
0.0000
15
E"
3109.1829
0.0000
16
E"
3109.1837
0.0000
17
E'
3130.5473
62.0904
18
E'
3130.5483
62.1016
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN