WebMO Job Summary
442739: C5H10F2 R,S 2,4-difluoropentane C1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
F
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-396.238380514 Hartree
ZPE
0.146400 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-396.083680 Hartree
Enthalpy
-396.082736 Hartree
Free Energy
-396.125196 Hartree
C
v
29.151 cal/mol-K
Entropy
89.365 cal/mol-K
Dipole Moment
2.0012 Debye
Server
batch (453885)
CPU time
1157.6 sec
Geometry Sequence Energies
Step
Energy
0
-396.236995777
1
-396.238145687
2
-396.238334510
3
-396.238371438
4
-396.238377780
5
-396.238380082
6
-396.238380460
7
-396.238380514
8
-396.238380514
9
-396.238380514
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.52710
0.15100780154
b
1.37599
0.04589808594
c
1.27676
0.04258812942
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.9701
2.4026
2
A
110.3737
0.9743
3
A
161.9155
2.6533
4
A
235.8834
0.0030
5
A
245.6939
0.3978
6
A
298.5662
0.2661
7
A
346.3914
0.6293
8
A
411.9843
10.1146
9
A
458.5735
2.1461
10
A
487.3398
1.9781
11
A
509.7243
11.8371
12
A
844.1827
4.9952
13
A
856.3481
14.0755
14
A
911.9519
2.3270
15
A
946.0168
21.8075
16
A
967.4168
21.0420
17
A
1025.9578
13.5885
18
A
1076.0419
32.7999
19
A
1153.5737
38.5205
20
A
1169.0634
37.3148
21
A
1170.8717
25.1227
22
A
1190.4031
16.0947
23
A
1275.2231
0.9421
24
A
1323.0553
0.2549
25
A
1391.9447
3.6473
26
A
1399.5645
8.5442
27
A
1414.8862
11.5393
28
A
1430.9421
16.5985
29
A
1441.9503
24.0166
30
A
1445.4625
27.2550
31
A
1505.7374
0.5557
32
A
1515.3255
3.1525
33
A
1518.3531
2.3990
34
A
1528.3906
2.5847
35
A
1531.5383
6.0114
36
A
3044.9619
14.4600
37
A
3049.5722
17.1735
38
A
3057.1540
16.9474
39
A
3059.3055
14.1197
40
A
3075.7917
11.1618
41
A
3098.0143
31.5152
42
A
3128.7504
26.0126
43
A
3130.6968
34.4031
44
A
3136.0159
17.9138
45
A
3137.1512
31.0374
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG