WebMO Job Summary
385719: C3H4 allene, 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
4
Symmetry
D2D
Basis
6-311+G(2d,p)
RB3LYP Energy
-116.698401631 Hartree
ZPE
0.054876 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-116.639731 Hartree
Enthalpy
-116.638787 Hartree
Free Energy
-116.666327 Hartree
C
v
11.806 cal/mol-K
Entropy
57.964 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387302)
CPU time
171.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-116.697911358
1
-116.698349018
2
-116.698399716
3
-116.698401631
4
-116.698401631
5
-116.698401631
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
145.87532
4.86587691275
b
8.96601
0.29907390132
c
8.96601
0.29907390132
Partial Charges
Atom
Symbol
Charge
1
C
-0.398411
2
C
0.348620
3
C
-0.398411
4
H
0.112050
5
H
0.112050
6
H
0.112050
7
H
0.112050
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
369.8724
7.7134
2
E
369.8724
7.7134
3
E
872.0211
60.2411
4
E
872.0211
60.2411
5
B1
882.4037
0.0000
6
E
1019.4716
0.6454
7
E
1019.4716
0.6454
8
A1
1106.4224
0.0000
9
B2
1429.8006
3.6043
10
A1
1485.0958
0.0000
11
B2
2032.4795
89.6273
12
B2
3118.9376
1.9305
13
A1
3123.2756
0.0000
14
E
3193.3277
0.5961
15
E
3193.3277
0.5961
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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