WebMO Job Summary
509696: C3H6 propene Cs, 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
3
H
6
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-117.907559268 Hartree
ZPE
0.080079 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-117.823403 Hartree
Enthalpy
-117.822459 Hartree
Free Energy
-117.852484 Hartree
C
v
12.916 cal/mol-K
Entropy
63.193 cal/mol-K
Dipole Moment
0.3551 Debye
Server
batch (522736)
CPU time
112.1 sec
Geometry Sequence Energies
Step
Energy
0
-117.907559268
1
-117.907559268
2
-117.907559268
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
46.77962
1.56040016190
b
9.24533
0.30839101363
c
8.10657
0.27040606872
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
209.7649
0.4553
2
A'
424.6352
0.9561
3
A"
588.6343
9.8045
4
A'
932.9420
1.7878
5
A"
936.0284
38.5481
6
A'
956.1051
4.1706
7
A"
1034.9210
10.3346
8
A"
1081.6461
0.4702
9
A'
1203.3416
0.3392
10
A'
1338.7518
0.3229
11
A'
1435.7223
0.8050
12
A'
1473.5578
0.7678
13
A"
1509.9667
6.1053
14
A'
1524.0240
10.0365
15
A'
1738.5563
9.7851
16
A'
3032.2725
27.1562
17
A"
3078.9671
27.0551
18
A'
3116.1833
10.2516
19
A'
3144.3385
38.3633
20
A'
3156.0843
3.8906
21
A'
3234.1704
23.7355
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO