WebMO Job Summary
316745: C5H8O Isomer 3 lowest energy conformer, 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
Method
B3LYP
Stoichiometry
C
5
H
8
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-270.630386924 Hartree
ZPE
0.117033 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-270.506082 Hartree
Enthalpy
-270.505138 Hartree
Free Energy
-270.545100 Hartree
C
v
24.164 cal/mol-K
Entropy
84.107 cal/mol-K
Dipole Moment
3.3106 Debye
Server
class (318154)
CPU time
1818.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-270.630378751
1
-270.630372639
2
-270.630383812
3
-270.630386324
4
-270.630386822
5
-270.630386924
6
-270.630386924
7
-270.630386924
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.98889
0.46661914357
b
1.37288
0.04579434750
c
1.33769
0.04462053545
Partial Charges
Atom
Symbol
Charge
1
C
0.140320
2
C
-0.283379
3
C
0.128393
4
O
-0.338859
5
C
0.041919
6
C
-0.549515
7
H
0.127448
8
H
0.115172
9
H
0.127615
10
H
0.076625
11
H
0.084318
12
H
0.087140
13
H
0.131779
14
H
0.111024
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
56.7721
6.8362
2
A
79.1348
2.0875
3
A
181.7086
1.6055
4
A
213.4372
2.1516
5
A
277.6485
1.8852
6
A
368.9115
4.1566
7
A
451.0085
13.8388
8
A
539.7411
7.3668
9
A
795.3431
3.5349
10
A
837.5602
3.7954
11
A
888.2915
0.2289
12
A
989.9633
20.6351
13
A
1003.1025
35.2575
14
A
1057.1964
25.8796
15
A
1071.8525
0.8630
16
A
1075.4179
1.7292
17
A
1143.0060
7.7907
18
A
1223.1304
9.2894
19
A
1287.1336
0.3324
20
A
1337.3900
4.2948
21
A
1346.9591
6.6846
22
A
1409.5142
3.4970
23
A
1416.6896
2.7109
24
A
1461.0219
8.9209
25
A
1479.4248
7.6942
26
A
1491.1456
11.1474
27
A
1717.9388
4.5344
28
A
1796.2108
268.9767
29
A
2875.7023
87.7894
30
A
3014.8036
27.7018
31
A
3018.2940
10.1632
32
A
3056.2291
15.8767
33
A
3079.3246
10.8356
34
A
3091.2712
5.9895
35
A
3113.2783
13.0596
36
A
3125.9253
31.6293
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY