WebMO Job Summary
386028: C2H6O, Optimize + Vib Freq - Gaussian
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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
6
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-155.080973893 Hartree
ZPE
0.079304 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.997320 Hartree
Enthalpy
-154.996376 Hartree
Free Energy
-155.026447 Hartree
C
v
13.031 cal/mol-K
Entropy
63.290 cal/mol-K
Dipole Moment
1.3448 Debye
Server
class (387611)
CPU time
259.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-155.073033941
1
-155.079758210
2
-155.080916976
3
-155.080973228
4
-155.080973893
5
-155.080973893
6
-155.080973893
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
39.38528
1.31375152873
b
9.97189
0.33262644653
c
8.85089
0.29523391145
Partial Charges
Atom
Symbol
Charge
1
C
-0.137932
2
O
-0.370230
3
C
-0.137932
4
H
0.118556
5
H
0.102246
6
H
0.102246
7
H
0.118556
8
H
0.102246
9
H
0.102246
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2
206.0683
0.0000
2
B1
241.3159
5.9632
3
A1
413.5371
2.5624
4
A1
931.2582
38.8210
5
B2
1113.3737
56.6949
6
A2
1160.9059
0.0000
7
B1
1189.5382
7.3107
8
B2
1189.8524
88.4260
9
A1
1265.6643
5.8527
10
B2
1458.7586
2.2945
11
A2
1482.1502
0.0000
12
A1
1485.9570
0.0848
13
B1
1490.4072
15.8061
14
B2
1495.5347
13.0551
15
A1
1511.7866
3.7705
16
B2
2962.3249
59.1174
17
A1
2973.4769
66.4137
18
B1
3006.7341
129.5036
19
A2
3011.9785
0.0000
20
B2
3109.3774
30.3333
21
A1
3110.6190
20.4309
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2