WebMO Job Summary

164709: C7H5NF3(-1) ortho benzyne + NH2 anion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H5F3N(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -624.226119782 Hartree
ZPE 0.106794 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -624.110147 Hartree
Enthalpy -624.109203 Hartree
Free Energy -624.154064 Hartree
Cv 35.431 cal/mol-K
Entropy 94.418 cal/mol-K
Dipole Moment 6.1356 Debye
Server class (165589)
CPU time 8133.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -624.160390536  
1 -624.204976977  
2 -624.222310522  
3 -624.222694872  
4 -624.224341246  
5 -624.225315931  
6 -624.225902289  
7 -624.226027623  
8 -624.226107903  
9 -624.226116913  
10 -624.226118685  
11 -624.226119782  
12 -624.226119782  
13 -624.226119782  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.90887 0.06367304944
b 0.93904 0.03132300280
c 0.70879 0.02364268950

Partial Charges

Atom Symbol Charge
1 C 1.076767  
2 C 0.399815  
3 C -0.894398  
4 C 0.480353  
5 C -0.498317  
6 C -0.146528  
7 C -0.513974  
8 H 0.057093  
9 H 0.032924  
10 H 0.037026  
11 N -0.383980  
12 H 0.184965  
13 H 0.206144  
14 F -0.381357  
15 F -0.345903  
16 F -0.310630  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 51.7817 0.2192
2 A 100.0937 7.7804
3 A 186.4523 4.3858
4 A 204.0767 1.9177
5 A 321.2494 1.8429
6 A 346.2725 1.9385
7 A 348.6805 4.3538
8 A 382.7226 44.7022
9 A 455.3861 2.5970
10 A 463.4018 13.6083
11 A 527.4671 19.4360
12 A 545.9669 1.7276
13 A 569.0250 5.9245
14 A 589.0116 2.0787
15 A 647.6590 13.3931
16 A 704.0180 109.3693
17 A 732.3321 0.7738
18 A 746.8294 85.9732
19 A 785.4733 72.0337
20 A 851.3657 12.3264
21 A 892.9840 1.6495
22 A 939.4450 5.3900
23 A 988.4103 97.1905
24 A 1018.6317 201.1019
25 A 1048.4087 128.9798
26 A 1055.2919 190.4828
27 A 1096.5085 25.1495
28 A 1165.2541 20.8197
29 A 1217.3660 77.8217
30 A 1267.3143 248.1719
31 A 1283.2108 92.7841
32 A 1340.2400 90.9269
33 A 1407.6379 87.7298
34 A 1460.1635 14.7906
35 A 1532.6374 24.3854
36 A 1595.5560 55.3910
37 A 1612.7194 75.6312
38 A 3026.7343 96.4850
39 A 3100.9798 119.2419
40 A 3180.4962 23.5549
41 A 3488.9897 7.8932
42 A 3598.7895 9.4528
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78