WebMO Job Summary
359118: Acetaldehyde (C2H4O), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
O
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-152.913349327 Hartree
MP2 Energy
-153.34691944139 Hartree
ZPE
0.056957 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.286079 Hartree
Enthalpy
-153.285134 Hartree
Free Energy
-153.314952 Hartree
C
v
11.000 cal/mol-K
Entropy
62.755 cal/mol-K
Dipole Moment
3.1773 Debye
Server
batch (368837)
CPU time
37.1 sec
Geometry Sequence Energies
Step
Energy
0
-152.909673874
1
-152.912132513
2
-152.910369056
3
-152.912326502
4
-152.912705993
5
-152.909076662
6
-152.913249265
7
-152.913318550
8
-152.913352952
9
-152.913349327
10
-152.913349327
11
-152.913349327
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
56.45308
1.88307205513
b
10.07375
0.33602413040
c
9.02645
0.30108996271
Partial Charges
Atom
Symbol
Charge
1
C
-0.582151
2
C
0.335490
3
O
-0.489926
4
H
0.146449
5
H
0.189668
6
H
0.189636
7
H
0.210834
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
146.9872
0.5057
2
A
514.0652
13.1431
3
A
797.4379
0.9890
4
A
925.0328
6.0256
5
A
1166.6210
21.9582
6
A
1168.5584
0.6746
7
A
1438.3177
17.7473
8
A
1466.3502
12.7881
9
A
1526.9520
17.7477
10
A
1534.3935
10.5904
11
A
1796.1618
97.3512
12
A
2992.9518
120.1651
13
A
3105.5438
1.7190
14
A
3185.7280
5.7596
15
A
3236.2459
5.7179
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABALONE: AN EXPRESSION OF DISBELIEF.