WebMO Job Summary
123259: C4H6O but-3-en-2-one Cs, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-231.312841093 Hartree
ZPE
0.088893 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-231.218076 Hartree
Enthalpy
-231.217132 Hartree
Free Energy
-231.253031 Hartree
C
v
19.477 cal/mol-K
Entropy
75.556 cal/mol-K
Dipole Moment
2.8965 Debye
Server
class (124043)
CPU time
408.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-231.304827315
1
-231.312509202
2
-231.312824045
3
-231.312840259
4
-231.312841093
5
-231.312841093
6
-231.312841093
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.25920
0.34221007655
b
3.98952
0.13307606291
c
2.92424
0.09754214697
Partial Charges
Atom
Symbol
Charge
1
C
-0.528870
2
C
0.441061
3
C
0.039777
4
C
-0.239492
5
H
0.107980
6
H
0.131856
7
H
0.086215
8
O
-0.459185
9
H
0.144905
10
H
0.137876
11
H
0.137876
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
90.9243
0.8988
2
A"
125.3516
0.0003
3
A'
268.4686
4.3859
4
A'
416.4062
3.6098
5
A"
459.5035
0.4351
6
A'
601.0315
12.3629
7
A"
683.3933
8.9205
8
A'
777.3084
3.5808
9
A'
958.9764
30.5265
10
A"
1011.9273
17.6307
11
A"
1021.4395
35.8037
12
A"
1046.7003
0.7514
13
A'
1087.1750
9.3416
14
A'
1196.1196
95.3531
15
A'
1330.3654
2.6011
16
A'
1385.3388
28.8307
17
A'
1438.8757
66.4249
18
A'
1464.9365
18.2348
19
A"
1474.1142
9.3526
20
A'
1663.4707
63.8544
21
A'
1761.5193
126.2388
22
A'
3023.0412
2.4549
23
A"
3074.1219
7.9760
24
A'
3137.3490
8.7638
25
A'
3139.6320
6.9619
26
A'
3152.2401
10.1228
27
A'
3229.6150
1.8374
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.