WebMO Job Summary
567492: 8. Cyclopentadiene (C5H6), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
6
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-194.078678171 Hartree
ZPE
0.093324 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-193.981241 Hartree
Enthalpy
-193.980297 Hartree
Free Energy
-194.011926 Hartree
C
v
15.365 cal/mol-K
Entropy
66.569 cal/mol-K
Dipole Moment
0.4663 Debye
Server
chem344 (2215468)
CPU time
2029.3 sec
Geometry Sequence Energies
Step
Energy
0
-194.078678171
1
-194.078678171
2
-194.078678171
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.54279
0.28495680168
b
8.29279
0.27661769930
c
4.31919
0.14407267043
Partial Charges
Atom
Symbol
Charge
1
C
-0.215388
2
C
-0.148279
3
C
-0.129110
4
C
-0.129110
5
C
-0.148279
6
H
0.131829
7
H
0.120956
8
H
0.120956
9
H
0.131829
10
H
0.132297
11
H
0.132297
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
347.4204
7.3561
2
A"
531.3634
0.0000
3
A"
692.5234
69.3218
4
A"
738.8151
0.0000
5
A'
815.7516
0.0096
6
A'
815.8395
6.1951
7
A"
926.5671
37.0611
8
A'
941.1886
11.5938
9
A'
985.7116
12.8438
10
A"
992.5280
0.0000
11
A"
992.7021
0.0001
12
A'
1022.6437
0.0707
13
A'
1113.2825
2.1089
14
A'
1133.3690
0.1097
15
A"
1137.0390
0.0000
16
A'
1278.3613
1.6596
17
A'
1328.9434
1.6177
18
A'
1404.1614
23.3756
19
A'
1420.5119
2.2060
20
A'
1587.6525
1.9824
21
A'
1669.1718
0.1042
22
A'
3054.1813
4.0003
23
A"
3084.9953
3.2866
24
A'
3222.2155
0.5678
25
A'
3228.9640
4.3626
26
A'
3244.9101
13.7635
27
A'
3253.8215
3.0082
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.