WebMO Job Summary
124490: C2H4O oxirane C2V, Optimize + Vib Freq - Gaussian
Raw Output
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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
2
H
4
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-153.786261443 Hartree
ZPE
0.057644 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.725469 Hartree
Enthalpy
-153.724525 Hartree
Free Energy
-153.752049 Hartree
C
v
9.140 cal/mol-K
Entropy
57.929 cal/mol-K
Dipole Moment
1.9519 Debye
Server
batch (126929)
CPU time
18.1 sec
Geometry Sequence Energies
Step
Energy
0
-153.783502267
1
-153.785563618
2
-153.786223267
3
-153.786261443
4
-153.786261443
5
-153.786261443
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
25.59236
0.85366924074
b
22.05776
0.73576767565
c
14.10638
0.47053818812
Partial Charges
Atom
Symbol
Charge
1
C
-0.094036
2
C
-0.094036
3
O
-0.423886
4
H
0.152989
5
H
0.152989
6
H
0.152989
7
H
0.152989
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
820.8626
0.0966
2
B2
858.6702
12.9672
3
A1
902.2774
57.7711
4
A2
1044.5815
0.0000
5
B2
1146.5944
1.7993
6
A1
1163.3153
0.2189
7
B1
1174.1285
2.8000
8
A2
1188.8784
0.0000
9
A1
1312.9455
11.5852
10
B2
1531.1582
0.9893
11
A1
1570.5587
3.8588
12
B2
3102.4444
41.7220
13
A1
3110.2164
12.4462
14
A2
3180.3714
0.0000
15
B1
3195.9583
64.4163
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.