WebMO Job Summary

186: C6H4F2 ortho, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H4F2
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -430.708664958 Hartree
ZPE 0.084409 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -430.618272 Hartree
Enthalpy -430.617328 Hartree
Free Energy -430.653740 Hartree
Cv 23.096 cal/mol-K
Entropy 76.636 cal/mol-K
Dipole Moment 2.2753 Debye
Server localhost (514)
CPU time 100.1 sec

Geometry Sequence Energies

Step Energy  
0 -430.521767363  
1 -430.661216215  
2 -430.697097189  
3 -430.708490664  
4 -430.708654653  
5 -430.708664958  
6 -430.708664958  
7 -430.708664958  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.25807 0.10867751716
b 2.21355 0.07383608029
c 1.31806 0.04396574913

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 190.5964 0.0000
2 A1 280.2228 0.2561
3 B1 296.8725 0.0421
4 B2 440.9763 0.1797
5 B1 462.7487 1.2387
6 B2 549.8536 3.2686
7 A2 560.4481 0.0000
8 A1 582.0754 3.8176
9 A2 675.6727 0.0000
10 B1 766.7806 66.9184
11 A1 782.7748 28.5090
12 A2 852.6948 0.0000
13 B2 861.6633 15.4273
14 B1 934.0664 5.0868
15 A2 968.9427 0.0000
16 A1 1054.1866 5.4553
17 B2 1130.1878 17.5680
18 A1 1184.9591 0.6709
19 B2 1240.9423 32.7214
20 B2 1299.9788 8.3305
21 A1 1317.4860 113.0928
22 A1 1356.5343 0.0000
23 B2 1505.3817 10.1797
24 A1 1563.7717 177.5424
25 A1 1664.1608 20.7179
26 B2 1665.0598 7.3414
27 B2 3199.7589 1.5839
28 A1 3212.5148 13.0488
29 B2 3222.7987 6.9765
30 A1 3227.2035 2.0870
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX