WebMO Job Summary
261927: C3H6(+1) Cs, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
3
H
6
(1+,2)
Symmetry
CS
Basis
6-311+G(2d,p)
UB3LYP Energy
-117.598249847 Hartree
ZPE
0.075938 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-117.517313 Hartree
Enthalpy
-117.516369 Hartree
Free Energy
-117.550342 Hartree
C
v
14.608 cal/mol-K
Entropy
71.503 cal/mol-K
Dipole Moment
0.8714 Debye
Server
class (262872)
CPU time
176.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-117.598238881
1
-117.598248113
2
-117.598249847
3
-117.598249847
4
-117.598249847
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
46.02436
1.53520740005
b
9.22098
0.30757878505
c
8.03919
0.26815851385
Partial Charges
Atom
Symbol
Charge
1
C
-0.515578
2
C
0.319667
3
H
0.196365
4
C
-0.054820
5
H
0.207069
6
H
0.199772
7
H
0.233541
8
H
0.180443
9
H
0.233541
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
21.3894
4.3476
2
A"
151.3413
6.6720
3
A'
419.6833
0.9760
4
A"
745.8764
12.4173
5
A"
900.7798
3.3360
6
A'
901.2155
66.4738
7
A'
962.2460
0.6130
8
A"
1060.8718
14.4135
9
A'
1220.3842
29.4272
10
A'
1275.7966
56.6059
11
A'
1285.6029
101.7649
12
A"
1379.3460
22.7084
13
A'
1422.2886
5.3507
14
A'
1497.1767
23.6226
15
A'
1566.4865
11.1658
16
A"
2915.5154
34.7977
17
A'
2921.1172
160.9926
18
A'
3133.0114
17.6694
19
A'
3145.3508
1.7628
20
A'
3161.0142
12.7769
21
A'
3246.4895
14.7276
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.