WebMO Job Summary
124497: C3H6 cyclopropane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
6
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-117.895204835 Hartree
ZPE
0.081741 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-117.810105 Hartree
Enthalpy
-117.809161 Hartree
Free Energy
-117.836061 Hartree
C
v
10.939 cal/mol-K
Entropy
56.617 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (126936)
CPU time
81.3 sec
Geometry Sequence Energies
Step
Energy
0
-117.895081555
1
-117.895186879
2
-117.895204835
3
-117.895204835
4
-117.895204835
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.08895
0.67009524302
b
20.08895
0.67009524302
c
12.54758
0.41854221696
Partial Charges
Atom
Symbol
Charge
1
C
-0.300063
2
C
-0.300063
3
C
-0.300063
4
H
0.150031
5
H
0.150031
6
H
0.150031
7
H
0.150031
8
H
0.150031
9
H
0.150031
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E"
742.1978
0.0000
2
E"
742.2081
0.0000
3
A2"
866.7277
0.4725
4
E'
894.2251
16.9330
5
E'
894.2265
16.9311
6
E'
1069.0828
8.4293
7
E'
1069.0830
8.4284
8
A2'
1091.0763
0.0000
9
A1"
1162.2421
0.0000
10
E"
1225.5489
0.0000
11
E"
1225.5494
0.0000
12
A1'
1227.0688
0.0000
13
E'
1498.9988
0.3163
14
E'
1499.0000
0.3161
15
A1'
1547.0743
0.0000
16
E'
3146.5722
29.0646
17
E'
3146.5750
29.0655
18
A1'
3154.1454
0.0000
19
E"
3219.4157
0.0000
20
E"
3219.4193
0.0000
21
A2"
3239.8983
41.6216
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball