WebMO Job Summary
395484: C2H4O vinyl alcohol, Optimize + Vib Freq - Gaussian
Raw Output
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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
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-153.86723491 Hartree
ZPE
0.056025 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.807361 Hartree
Enthalpy
-153.806417 Hartree
Free Energy
-153.835847 Hartree
C
v
11.853 cal/mol-K
Entropy
61.941 cal/mol-K
Dipole Moment
1.9073 Debye
Server
class (397057)
CPU time
274.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-153.846333688
1
-153.865823321
2
-153.867183218
3
-153.867230254
4
-153.867234910
5
-153.867234910
6
-153.867234910
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
64.19539
2.14132771812
b
10.44075
0.34826593269
c
8.98020
0.29954722877
Partial Charges
Atom
Symbol
Charge
1
C
-0.215302
2
C
0.043229
3
O
-0.372028
4
H
0.274736
5
H
0.084591
6
H
0.089455
7
H
0.095319
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
259.4308
107.2720
2
A'
484.3873
4.0612
3
A"
712.0096
25.8696
4
A"
859.6116
60.5036
5
A'
957.1071
59.5541
6
A"
968.0774
23.6674
7
A'
1138.3331
17.5295
8
A'
1284.3976
217.5026
9
A'
1349.5983
4.5073
10
A'
1441.6756
0.2064
11
A'
1721.2615
114.5172
12
A'
3141.8580
16.0588
13
A'
3160.3829
0.4163
14
A'
3251.9294
3.8590
15
A'
3862.1064
90.8333
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT.