WebMO Job Summary
701405: C2H4O acetaldehyde Cs, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-153.830119781 Hartree
ZPE
0.055822 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.770404 Hartree
Enthalpy
-153.769460 Hartree
Free Energy
-153.799257 Hartree
C
v
11.151 cal/mol-K
Entropy
62.714 cal/mol-K
Dipole Moment
2.6404 Debye
Server
batch (715028)
CPU time
139.8 sec
Geometry Sequence Energies
Step
Energy
0
-153.829885535
1
-153.830112578
2
-153.830119781
3
-153.830119781
4
-153.830119781
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
56.85026
1.89632055387
b
10.07659
0.33611886260
c
9.03850
0.30149190744
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
154.8463
0.2821
2
A'
507.1893
12.8872
3
A"
779.2506
0.6635
4
A'
893.4848
8.2141
5
A'
1137.1727
24.6684
6
A"
1144.6663
1.4860
7
A'
1402.8911
18.4175
8
A'
1445.7536
12.5166
9
A'
1489.8583
17.0284
10
A"
1499.6973
9.3089
11
A'
1842.4152
156.4670
12
A'
2899.1643
138.1671
13
A'
3043.5278
2.5735
14
A"
3100.0802
9.2908
15
A'
3163.0948
10.5065
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU