WebMO Job Summary
508361: C2H4O acetaldehyde, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
-153.828350392 Hartree
ZPE
0.055531 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.769560 Hartree
Enthalpy
-153.768616 Hartree
Free Energy
-153.797179 Hartree
C
v
9.255 cal/mol-K
Entropy
60.117 cal/mol-K
Dipole Moment
2.5255 Debye
Server
batch (521404)
CPU time
79.1 sec
Geometry Sequence Energies
Step
Energy
0
-153.821556560
1
-153.828076421
2
-153.828337597
3
-153.828350107
4
-153.828350392
5
-153.828350392
6
-153.828350392
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
55.71025
1.85829391345
b
10.13434
0.33804519525
c
9.05632
0.30208631866
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-169.4247
7.2908
2
A'
507.6748
11.9373
3
A"
758.6206
1.8324
4
A'
934.5448
12.8006
5
A'
1110.4632
39.2711
6
A"
1141.0891
1.6895
7
A'
1400.4249
9.6663
8
A'
1449.5747
17.1906
9
A'
1497.7327
11.1484
10
A"
1505.3991
6.4162
11
A'
1836.9575
149.5477
12
A'
2904.9114
138.8478
13
A'
3056.5610
1.4026
14
A"
3122.9477
5.2725
15
A'
3148.4690
19.9547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE