WebMO Job Summary
269120: C2H4O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
4
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-153.885754888 Hartree
ZPE
0.055179 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-153.826684 Hartree
Enthalpy
-153.825740 Hartree
Free Energy
-153.855508 Hartree
C
v
11.208 cal/mol-K
Entropy
62.652 cal/mol-K
Dipole Moment
2.9144 Debye
Server
class (270065)
CPU time
102.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-153.877668251
1
-153.885262097
2
-153.885713073
3
-153.885753243
4
-153.885754888
5
-153.885754888
6
-153.885754888
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
57.26793
1.91025252543
b
10.16296
0.33899985569
c
9.11512
0.30404767554
Partial Charges
Atom
Symbol
Charge
1
C
-0.407656
2
C
0.272545
3
O
-0.360340
4
H
0.080189
5
H
0.142133
6
H
0.136565
7
H
0.136565
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
158.9067
1.3244
2
A'
510.0002
13.0850
3
A"
776.8272
1.3579
4
A'
885.2370
10.2162
5
A'
1128.7348
25.1774
6
A"
1133.9558
0.1552
7
A'
1379.7261
25.6012
8
A'
1421.3723
10.0162
9
A'
1460.4316
23.9771
10
A"
1469.6045
11.1907
11
A'
1803.5521
200.8503
12
A'
2867.9014
119.6736
13
A'
3020.1136
2.3499
14
A"
3071.8783
6.5837
15
A'
3132.5842
8.8889
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN