WebMO Job Summary
390489: C2H4O acetaldehyde 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
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-153.885754915 Hartree
ZPE
0.055181 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.826682 Hartree
Enthalpy
-153.825738 Hartree
Free Energy
-153.855506 Hartree
C
v
11.208 cal/mol-K
Entropy
62.652 cal/mol-K
Dipole Moment
2.9149 Debye
Server
class (392067)
CPU time
251.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-153.885578427
1
-153.885748786
2
-153.885754520
3
-153.885754915
4
-153.885754915
5
-153.885754915
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
57.26774
1.91024618771
b
10.16331
0.33901153044
c
9.11544
0.30405834959
Partial Charges
Atom
Symbol
Charge
1
C
-0.407643
2
C
0.272596
3
O
-0.360435
4
H
0.080204
5
H
0.142141
6
H
0.136569
7
H
0.136569
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
158.9332
1.3268
2
A'
509.9986
13.0899
3
A"
776.6672
1.3591
4
A'
885.3375
10.1907
5
A'
1128.8109
25.1516
6
A"
1133.8423
0.1545
7
A'
1379.6583
25.5955
8
A'
1421.2579
10.0440
9
A'
1460.4084
23.9996
10
A"
1469.5602
11.1881
11
A'
1803.1126
200.7537
12
A'
2869.2011
119.5009
13
A'
3020.1130
2.3635
14
A"
3071.8625
6.5768
15
A'
3132.9593
8.8692
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954