WebMO Job Summary

185: C6H3F3 1,3,5 trifluoro, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H3F3
Symmetry D3H
Basis 6-31G(d)
RB3LYP Energy -529.946555259 Hartree
ZPE 0.076188 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -529.863622 Hartree
Enthalpy -529.862678 Hartree
Free Energy -529.900073 Hartree
Cv 26.096 cal/mol-K
Entropy 78.705 cal/mol-K
Dipole Moment 0.0000 Debye
Server localhost (469)
CPU time 85.3 sec

Geometry Sequence Energies

Step Energy  
0 -529.676980564  
1 -529.856032644  
2 -529.935169854  
3 -529.946201332  
4 -529.946517334  
5 -529.946555259  
6 -529.946555259  
7 -529.946555259  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.74893 0.05833802530
b 1.74893 0.05833802530
c 0.87446 0.02916884587

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2" 210.4345 0.7831
2 E" 253.8683 0.0000
3 E" 253.8685 0.0000
4 ?A 325.5185 1.7565
5 ?A 325.5193 1.7565
6 ?A 507.8153 8.3108
7 ?A 507.8154 8.3107
8 ?B 554.1377 0.0000
9 ?B 583.3743 0.0000
10 E" 606.5822 0.0000
11 E" 606.5823 0.0000
12 A2" 665.6404 1.0465
13 A2" 816.4656 101.3158
14 E" 835.2815 0.0000
15 E" 835.2817 0.0000
16 ?A 1021.8255 41.4703
17 ?A 1021.8271 41.4727
18 ?B 1025.4379 0.0000
19 ?A 1165.8899 105.2949
20 ?A 1165.8903 105.2935
21 ?B 1234.2767 0.0000
22 ?B 1369.7451 0.0000
23 ?B 1408.1439 0.0000
24 ?A 1516.5397 60.5792
25 ?A 1516.5403 60.5717
26 ?A 1673.4590 205.6512
27 ?A 1673.4599 205.6474
28 ?B 3253.2305 0.0000
29 ?A 3254.0234 0.7424
30 ?A 3254.0236 0.7421
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1