WebMO Job Summary
530567: C8H13F3 C Isomer 2, 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
8
H
13
F
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-612.233791334 Hartree
ZPE
0.204799 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-612.018541 Hartree
Enthalpy
-612.017597 Hartree
Free Energy
-612.064917 Hartree
C
v
40.512 cal/mol-K
Entropy
99.593 cal/mol-K
Dipole Moment
2.3719 Debye
Server
batch (543620)
CPU time
3727.9 sec
Geometry Sequence Energies
Step
Energy
0
-612.226818218
1
-612.233675869
2
-612.233783554
3
-612.233790666
4
-612.233791334
5
-612.233791334
6
-612.233791334
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.86529
0.06221937711
b
0.71304
0.02378445424
c
0.62372
0.02080505975
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
64.0207
0.0240
2
A
97.1926
0.5316
3
A
158.4441
0.0849
4
A
170.4220
0.9438
5
A
214.7198
0.0438
6
A
235.5671
0.5812
7
A
284.4397
1.1442
8
A
304.3282
0.6014
9
A
369.8241
0.6422
10
A
388.5582
0.9809
11
A
404.5074
2.1122
12
A
459.6766
1.7952
13
A
477.9117
0.1646
14
A
548.6933
3.2756
15
A
560.2423
0.0384
16
A
606.2843
1.3357
17
A
691.2013
14.0777
18
A
768.4796
0.9074
19
A
814.5234
2.1494
20
A
862.9881
4.0012
21
A
881.6848
5.3867
22
A
894.7553
8.4778
23
A
915.2110
2.9528
24
A
972.3395
4.6619
25
A
984.2475
3.2562
26
A
1011.0397
0.7558
27
A
1055.6946
8.5709
28
A
1077.4950
0.6442
29
A
1085.6648
4.6171
30
A
1114.2128
3.8473
31
A
1136.1429
123.4813
32
A
1187.7230
27.2941
33
A
1196.6180
38.7053
34
A
1202.1652
147.4026
35
A
1245.4507
42.2848
36
A
1286.9243
177.3909
37
A
1295.3530
9.7656
38
A
1321.3743
23.1356
39
A
1337.4774
32.3980
40
A
1353.3952
9.4597
41
A
1376.2393
6.8507
42
A
1386.2754
23.2102
43
A
1393.4012
0.1735
44
A
1400.3888
3.2352
45
A
1414.2627
2.0729
46
A
1435.4834
21.3176
47
A
1443.8119
7.0989
48
A
1512.4196
1.8792
49
A
1517.9497
1.9144
50
A
1520.8853
5.8215
51
A
1531.6397
6.9671
52
A
1537.2011
4.9347
53
A
1539.8052
3.3345
54
A
3020.3825
10.2899
55
A
3031.7303
38.6325
56
A
3036.6192
14.1914
57
A
3043.0125
13.2532
58
A
3044.2613
22.0731
59
A
3050.5123
16.4384
60
A
3057.3348
26.3935
61
A
3069.7647
48.8799
62
A
3080.7329
56.6030
63
A
3092.7942
25.6772
64
A
3099.3467
34.1317
65
A
3109.4614
35.1596
66
A
3113.7781
49.9381
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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