WebMO Job Summary
385467: C2H4O2 anti,syn hydroxyacetal Cs, 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
4
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.118006929 Hartree
ZPE
0.060259 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.052953 Hartree
Enthalpy
-229.052009 Hartree
Free Energy
-229.084799 Hartree
C
v
14.701 cal/mol-K
Entropy
69.012 cal/mol-K
Dipole Moment
4.3612 Debye
Server
class (387050)
CPU time
354.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.116786914
1
-229.117927826
2
-229.118000579
3
-229.118006929
4
-229.118006929
5
-229.118006929
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.72257
0.65787412170
b
5.99791
0.20006874222
c
4.73486
0.15793792918
Partial Charges
Atom
Symbol
Charge
1
C
-0.088651
2
C
0.230399
3
O
-0.326072
4
H
0.080030
5
H
0.121878
6
O
-0.403704
7
H
0.264243
8
H
0.121878
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
163.8499
68.6238
2
A"
235.4763
66.9552
3
A'
261.4784
1.3808
4
A'
724.2405
56.8567
5
A"
729.7221
0.1008
6
A'
852.2428
38.0317
7
A"
1100.7911
1.4976
8
A'
1129.4920
36.0487
9
A'
1219.5329
78.4794
10
A"
1260.3141
0.4501
11
A'
1412.7911
9.0184
12
A'
1434.0570
10.0626
13
A'
1475.8656
13.9538
14
A'
1824.6925
184.1577
15
A'
2856.7952
103.7535
16
A'
2951.7654
60.1364
17
A"
2971.9980
25.3291
18
A'
3845.5431
50.1392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.