WebMO Job Summary
442735: C5H10F2 R,S 2,4-difluoropentane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
F
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-396.235828647 Hartree
ZPE
0.146078 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-396.081397 Hartree
Enthalpy
-396.080453 Hartree
Free Energy
-396.123297 Hartree
C
v
29.198 cal/mol-K
Entropy
90.172 cal/mol-K
Dipole Moment
3.1799 Debye
Server
batch (453881)
CPU time
571.5 sec
Geometry Sequence Energies
Step
Energy
0
-396.232752146
1
-396.235730658
2
-396.235800315
3
-396.235826598
4
-396.235828647
5
-396.235828647
6
-396.235828647
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.82449
0.16092766416
b
1.51334
0.05047958878
c
1.22459
0.04084792553
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
27.4335
0.1527
2
A'
116.0319
0.1593
3
A'
172.4514
0.1798
4
A"
238.6612
0.1107
5
A'
241.2746
0.1716
6
A"
299.2464
4.9723
7
A'
304.3573
0.2789
8
A"
405.8492
10.8072
9
A'
451.7469
4.4268
10
A"
502.8616
0.5963
11
A'
515.0779
0.2046
12
A'
835.8893
13.2361
13
A"
873.8446
1.0836
14
A'
902.7985
3.1832
15
A'
947.2256
39.0995
16
A"
980.4350
0.2262
17
A"
1025.2420
1.6138
18
A"
1077.8305
0.2501
19
A'
1134.5401
45.5355
20
A"
1164.3991
26.2557
21
A'
1175.2875
42.6138
22
A'
1202.9768
30.8762
23
A"
1275.1756
6.8024
24
A"
1321.3485
3.4250
25
A'
1393.9207
6.3673
26
A'
1408.5429
32.0696
27
A"
1410.4257
0.0860
28
A"
1437.2436
0.4259
29
A"
1440.3857
40.4899
30
A'
1442.0083
16.9767
31
A'
1484.0780
1.7789
32
A"
1515.4587
0.0162
33
A'
1516.5346
7.3176
34
A'
1528.9772
4.7045
35
A"
1530.1752
0.0027
36
A"
3018.9937
0.4338
37
A'
3025.1475
72.3762
38
A'
3044.8317
9.3557
39
A"
3056.3619
16.4649
40
A'
3058.0593
17.1459
41
A'
3090.7172
18.7083
42
A"
3126.8519
0.3987
43
A'
3127.9737
63.8227
44
A"
3135.9332
19.1905
45
A'
3136.1450
27.9320
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874