WebMO Job Summary
124574: C3H3(+1) cyclopropenyl cation D3h, 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
3
H
3
(1+)
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-115.733846199 Hartree
ZPE
0.045326 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-115.685377 Hartree
Enthalpy
-115.684432 Hartree
Free Energy
-115.710468 Hartree
C
v
8.976 cal/mol-K
Entropy
54.796 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (127013)
CPU time
8.1 sec
Geometry Sequence Energies
Step
Energy
0
-115.733846199
1
-115.733846199
2
-115.733846199
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
30.61956
1.02135858268
b
30.61956
1.02135858268
c
15.30978
0.51067929134
Partial Charges
Atom
Symbol
Charge
1
C
0.035582
2
C
0.035582
3
C
0.035582
4
H
0.297751
5
H
0.297751
6
H
0.297751
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2"
760.1390
68.0206
2
E'
938.1165
30.1454
3
E'
938.1202
30.1469
4
E"
1007.0307
0.0000
5
E"
1007.0354
0.0000
6
A2'
1036.9433
0.0000
7
E'
1319.3208
53.9053
8
E'
1319.3217
53.9094
9
A1'
1675.9419
0.0000
10
E'
3282.1444
86.9182
11
E'
3282.1448
86.9180
12
A1'
3329.6192
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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