WebMO Job Summary
166: C5H5minus, 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
5
H
5
(1-)
Symmetry
D5H
Basis
6-31G(d)
RB3LYP Energy
-193.500762739 Hartree
ZPE
0.078572 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-193.418116 Hartree
Enthalpy
-193.417172 Hartree
Free Energy
-193.446419 Hartree
C
v
15.542 cal/mol-K
Entropy
61.556 cal/mol-K
Dipole Moment
0.0000 Debye
Server
AGSIPC-DESKTOP.localdomain (9582)
CPU time
31.5 sec
Geometry Sequence Energies
Step
Energy
0
-193.474531312
1
-193.500620934
2
-193.500762739
3
-193.500762739
4
-193.500762739
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.91749
0.29745544833
b
8.91749
0.29745544833
c
4.45874
0.14872755738
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E1"
587.5103
0.0000
2
E1"
587.5105
0.0000
3
E2"
616.9961
0.0000
4
E2"
616.9964
0.0000
5
A2"
681.4694
75.4599
6
E2"
762.0211
0.0000
7
E2"
762.0248
0.0000
8
E2'
846.7331
0.0000
9
E2'
846.7342
0.0000
10
E1'
1032.7409
19.7357
11
E1'
1032.7414
19.7360
12
E2'
1077.4007
0.0000
13
E2'
1077.4009
0.0000
14
A1'
1157.2552
0.0000
15
A2'
1293.5026
0.0000
16
E2'
1414.0809
0.0000
17
E2'
1414.0809
0.0000
18
E1'
1501.8569
10.4914
19
E1'
1501.8575
10.4924
20
E2'
3114.6145
0.0000
21
E2'
3114.6151
0.0000
22
E1'
3140.8057
242.0214
23
E1'
3140.8072
242.0114
24
A1'
3167.2869
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE"