WebMO Job Summary

164710: C7H5NF3(-1) para 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 -624.228867551 Hartree
ZPE 0.106547 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -624.112946 Hartree
Enthalpy -624.112002 Hartree
Free Energy -624.158549 Hartree
Cv 35.561 cal/mol-K
Entropy 97.966 cal/mol-K
Dipole Moment 5.4155 Debye
Server class (165590)
CPU time 14629 sec

Geometry Sequence Energies

Step Energy (au)  
0 -624.166178805  
1 -624.210504101  
2 -624.226571722  
3 -624.227890283  
4 -624.227847066  
5 -624.228414675  
6 -624.228444142  
7 -624.228457444  
8 -624.228462353  
9 -624.228470643  
10 -624.228491353  
11 -624.228500486  
12 -624.228465690  
13 -624.228527013  
14 -624.228476264  
15 -624.228061912  
16 -624.228384598  
17 -624.228620834  
18 -624.228700437  
19 -624.228650304  
20 -624.228805753  
21 -624.228837094  
22 -624.228859551  
23 -624.228855721  
24 -624.228866833  
25 -624.228867516  
26 -624.228867551  
27 -624.228867551  
28 -624.228867551  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.84872 0.09502307093
b 0.63049 0.02103088264
c 0.56834 0.01895778179

Partial Charges

Atom Symbol Charge
1 C 0.989678  
2 C 0.214873  
3 C -0.566450  
4 C -0.466252  
5 C -0.222243  
6 C 0.595927  
7 C -0.663471  
8 H 0.058945  
9 N -0.395999  
10 H 0.208572  
11 H 0.173609  
12 H 0.029744  
13 H 0.057391  
14 F -0.383046  
15 F -0.317457  
16 F -0.313820  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 13.8962 3.5909
2 A 82.4626 1.1862
3 A 178.7684 0.4659
4 A 203.9299 7.0802
5 A 310.9101 2.8931
6 A 329.5534 63.1499
7 A 362.5574 9.3398
8 A 392.5575 16.1467
9 A 409.3444 2.5327
10 A 427.6251 3.8479
11 A 500.6917 20.4713
12 A 558.6963 1.7606
13 A 577.1952 17.3210
14 A 594.3867 51.8811
15 A 641.7335 1.9375
16 A 714.2336 115.7432
17 A 731.8917 4.6824
18 A 775.8147 51.7886
19 A 809.1441 82.9280
20 A 839.8947 79.4327
21 A 898.4346 8.2118
22 A 916.3076 14.0832
23 A 997.0507 46.2511
24 A 1026.4150 260.7974
25 A 1048.6239 173.7134
26 A 1055.4275 154.9322
27 A 1098.4186 28.6249
28 A 1155.6906 41.8015
29 A 1221.5690 175.9629
30 A 1278.7215 409.4128
31 A 1308.5329 92.7567
32 A 1343.0326 6.9238
33 A 1392.4718 32.6208
34 A 1453.9142 3.7219
35 A 1552.8035 36.9344
36 A 1595.0252 20.0899
37 A 1607.5289 122.2389
38 A 3060.7478 65.9965
39 A 3083.0551 79.2571
40 A 3173.7791 22.0983
41 A 3471.4021 15.4865
42 A 3574.6440 2.2900
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)