WebMO Job Summary
152940: C5H9OF eq C1, 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
Stoichiometry
C
5
H
9
FO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-371.010693019 Hartree
ZPE
0.139493 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-370.865051 Hartree
Enthalpy
-370.864107 Hartree
Free Energy
-370.901155 Hartree
C
v
23.621 cal/mol-K
Entropy
77.974 cal/mol-K
Dipole Moment
2.9067 Debye
Server
batch (155383)
CPU time
826.6 sec
Geometry Sequence Energies
Step
Energy
0
-370.894802943
1
-370.973868379
2
-370.993103959
3
-371.009929705
4
-371.010316617
5
-371.010676925
6
-371.010691310
7
-371.010692802
8
-371.010693019
9
-371.010693019
10
-371.010693019
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.55227
0.15184738236
b
2.32921
0.07769408262
c
1.67906
0.05600741297
Partial Charges
Atom
Symbol
Charge
1
C
-0.310384
2
C
0.426765
3
O
-0.465661
4
C
-0.042218
5
C
-0.271206
6
C
-0.285760
7
H
0.147866
8
H
0.135852
9
H
0.149261
10
H
0.138413
11
H
0.124520
12
H
0.155677
13
H
0.099097
14
F
-0.304833
15
H
0.155800
16
H
0.146812
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
155.0606
0.1906
2
A
233.9943
3.2552
3
A
334.7408
0.3588
4
A
360.3400
0.6167
5
A
435.1246
1.4703
6
A
470.2068
3.0344
7
A
538.2139
11.1069
8
A
583.8674
3.5963
9
A
834.0813
3.5413
10
A
856.2000
8.3354
11
A
874.2474
2.6252
12
A
926.8254
14.7814
13
A
949.0518
5.5362
14
A
999.2460
3.3221
15
A
1064.7237
23.1652
16
A
1092.2237
34.4224
17
A
1121.5899
164.2436
18
A
1145.2641
55.7064
19
A
1179.1917
29.9818
20
A
1213.0663
12.2162
21
A
1245.8682
31.9182
22
A
1293.4485
6.2096
23
A
1316.5430
22.3318
24
A
1357.2604
0.4289
25
A
1379.7399
0.4803
26
A
1397.8106
3.1203
27
A
1407.9438
26.7387
28
A
1439.6491
28.4728
29
A
1444.1372
29.3219
30
A
1505.5463
1.0926
31
A
1513.7170
5.5451
32
A
1523.4571
6.9964
33
A
1534.2936
3.8549
34
A
2968.3501
40.5994
35
A
2983.5064
85.5002
36
A
3030.7068
28.0809
37
A
3048.8367
23.7309
38
A
3059.8546
17.6619
39
A
3088.6560
30.3824
40
A
3094.5758
46.4746
41
A
3108.4197
39.2494
42
A
3120.9603
36.4290
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891