WebMO Job Summary

164708: C7H5NF3(-1) meta 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 -624.23104635 Hartree
ZPE 0.106555 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -624.115157 Hartree
Enthalpy -624.114213 Hartree
Free Energy -624.159954 Hartree
Cv 35.579 cal/mol-K
Entropy 96.269 cal/mol-K
Dipole Moment 3.0234 Debye
Server class (165588)
CPU time 11737.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -624.165443607  
1 -624.211022688  
2 -624.228203008  
3 -624.229725149  
4 -624.229877607  
5 -624.230206807  
6 -624.230241122  
7 -624.230245576  
8 -624.230250107  
9 -624.230253724  
10 -624.230272840  
11 -624.176597020  
12 -624.230430583  
13 -624.224938490  
14 -624.230578985  
15 -624.223940350  
16 -624.230935121  
17 -624.231001722  
18 -624.231005642  
19 -624.231041283  
20 -624.231045842  
21 -624.231046350  
22 -624.231046350  
23 -624.231046350  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.11775 0.07064053626
b 0.74226 0.02475912853
c 0.60921 0.02032105824

Partial Charges

Atom Symbol Charge
1 C 1.002135  
2 C -0.247923  
3 C -0.544836  
4 C -0.307437  
5 C -0.294718  
6 C 0.088081  
7 C 0.259576  
8 N -0.433494  
9 H 0.173347  
10 H 0.212434  
11 H 0.029136  
12 H 0.035968  
13 H 0.056068  
14 F -0.312488  
15 F -0.402755  
16 F -0.313093  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 27.7937 0.6522
2 A 121.1618 2.9842
3 A 178.3869 12.6610
4 A 182.1873 1.2148
5 A 300.4627 51.9807
6 A 325.5054 0.5044
7 A 329.0826 7.9394
8 A 349.2107 2.6101
9 A 441.5501 3.4068
10 A 470.3812 4.5723
11 A 515.0022 12.4340
12 A 530.4159 2.1156
13 A 569.8696 1.4965
14 A 631.5674 36.4159
15 A 656.5162 15.1031
16 A 695.9087 19.7684
17 A 733.1093 11.7438
18 A 762.6367 66.5895
19 A 817.7637 256.7167
20 A 865.0115 16.4904
21 A 885.3370 14.5832
22 A 923.5065 2.8688
23 A 975.1549 12.2781
24 A 1042.6048 187.3041
25 A 1065.0066 128.7764
26 A 1070.5348 199.9031
27 A 1104.0956 65.1003
28 A 1140.9230 38.4487
29 A 1178.1593 5.8272
30 A 1235.4072 94.6882
31 A 1284.8540 307.7226
32 A 1328.9984 5.3888
33 A 1409.8770 6.3223
34 A 1453.5880 37.2104
35 A 1569.2594 45.4200
36 A 1590.3818 1.6042
37 A 1609.1026 59.1252
38 A 3077.9840 74.1171
39 A 3132.7024 32.9407
40 A 3157.2406 69.2087
41 A 3468.2982 16.8969
42 A 3565.7473 2.7174
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492