WebMO Job Summary
395573: C3H5(+1) C2v, Optimize + Vib Freq - Gaussian
Raw Output
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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
5
(1+)
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-117.00484801 Hartree
ZPE
0.068097 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-116.932912 Hartree
Enthalpy
-116.931968 Hartree
Free Energy
-116.960676 Hartree
C
v
12.031 cal/mol-K
Entropy
60.421 cal/mol-K
Dipole Moment
0.5516 Debye
Server
class (397146)
CPU time
137.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-117.004848010
1
-117.004848010
2
-117.004848010
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
50.29399
1.67762692683
b
11.02256
0.36767302532
c
9.04109
0.30157830055
Partial Charges
Atom
Symbol
Charge
1
C
-0.072431
2
C
0.165519
3
C
-0.072431
4
H
0.210313
5
H
0.192866
6
H
0.172985
7
H
0.192866
8
H
0.210313
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
309.6377
9.4300
2
A1
445.4761
0.2608
3
A2
615.4681
0.0000
4
B2
959.1588
2.0891
5
B1
1038.6114
35.6369
6
A1
1054.0688
1.3637
7
B1
1154.9498
21.0063
8
A2
1157.9983
0.0000
9
B2
1300.3113
56.2026
10
A1
1311.7963
3.8590
11
B2
1452.5278
102.5769
12
A1
1553.2089
12.5403
13
B2
1612.0467
174.9906
14
A1
3132.2271
1.3623
15
B2
3133.0794
10.2342
16
A1
3188.9843
5.1733
17
B2
3234.4699
9.0805
18
A1
3236.8893
22.2410
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON