WebMO Job Summary
664020: C5H6 cyclopentadiene, Optimize + Vib Freq - Gaussian
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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
5
H
6
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-194.101062503 Hartree
ZPE
0.092881 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-194.004039 Hartree
Enthalpy
-194.003095 Hartree
Free Energy
-194.034124 Hartree
C
v
15.534 cal/mol-K
Entropy
65.307 cal/mol-K
Dipole Moment
0.4378 Debye
Server
batch (677279)
CPU time
284.2 sec
Geometry Sequence Energies
Step
Energy
0
-194.081299417
1
-194.099833565
2
-194.100936444
3
-194.101060467
4
-194.101062503
5
-194.101062503
6
-194.101062503
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.44108
0.28156412127
b
8.21383
0.27398387721
c
4.27229
0.14250825483
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
349.9372
9.6452
2
A2
521.2351
0.0000
3
B1
687.8981
55.9160
4
A2
710.0179
0.0000
5
A1
813.2033
0.0340
6
B2
813.7787
6.1632
7
B1
930.6918
17.5851
8
A1
931.7686
9.0150
9
B1
949.5906
0.4293
10
A2
956.2206
0.0000
11
B2
979.1066
10.7458
12
A1
1022.9204
0.0201
13
B2
1124.5466
1.8823
14
A2
1132.2184
0.0000
15
A1
1140.4387
0.1451
16
B2
1282.9529
1.5575
17
B2
1331.8587
0.7992
18
A1
1419.6162
9.6466
19
A1
1447.8053
7.7130
20
A1
1574.8147
1.7440
21
B2
1662.0678
0.3352
22
A1
3025.9213
11.7098
23
B1
3049.3802
12.4790
24
B2
3209.1505
4.9732
25
A1
3219.7460
16.6632
26
B2
3238.5628
27.6754
27
A1
3244.5468
2.8963
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE