WebMO Job Summary
19783: C2H3O(+1) acylium, 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
Method
B3LYP
Stoichiometry
C
2
H
3
O(1+)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-152.923535098 Hartree
ZPE
0.044776 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-152.875196 Hartree
Enthalpy
-152.874252 Hartree
Free Energy
-152.901793 Hartree
C
v
10.315 cal/mol-K
Entropy
57.966 cal/mol-K
Dipole Moment
2.7789 Debye
Server
class (19931)
CPU time
30.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-152.756555767
1
-152.844875869
2
-152.917428108
3
-152.923461802
4
-152.923520110
5
-152.923535098
6
-152.923535098
7
-152.923535098
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
153.63305
5.12464693158
b
9.07518
0.30271542055
c
9.07518
0.30271542055
Partial Charges
Atom
Symbol
Charge
1
C
-0.558597
2
C
0.670015
3
O
-0.110766
4
H
0.333116
5
H
0.333116
6
H
0.333116
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
396.76 (413.2929)
3.0653
2
E
396.76 (413.2930)
3.0653
3
A1
866.72 (902.8360)
2.0206
4
E
1003.06 (1044.8541)
26.1927
5
E
1003.06 (1044.8542)
26.1926
6
A1
1332.14 (1387.6416)
61.1887
7
E
1360.42 (1417.1044)
28.1434
8
E
1360.42 (1417.1044)
28.1433
9
A1
2278.13 (2373.0481)
209.3566
10
A1
2901.30 (3022.1843)
80.9170
11
E
2984.71 (3109.0741)
68.3917
12
E
2984.71 (3109.0742)
68.3922
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.