WebMO Job Summary

126956: C4H4OBr(+1) 2-position bromonium arenium furan, 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 C4H4BrO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2803.94202683 Hartree
ZPE 0.071700 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2803.865137 Hartree
Enthalpy -2803.864193 Hartree
Free Energy -2803.900575 Hartree
Cv 18.112 cal/mol-K
Entropy 76.574 cal/mol-K
Dipole Moment 6.6894 Debye
Server class (127753)
CPU time 2186.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2803.83093116  
1 -2803.87616401  
2 -2803.93408669  
3 -2803.94084078  
4 -2803.94151306  
5 -2803.94195453  
6 -2803.94188040  
7 -2803.94201894  
8 -2803.94202471  
9 -2803.94202610  
10 -2803.94202671  
11 -2803.94202683  
12 -2803.94202683  
13 -2803.94202683  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.79395 0.22662177846
b 1.46235 0.04877874546
c 1.30685 0.04359182378

Partial Charges

Atom Symbol Charge
1 C -0.114992  
2 O -0.131716  
3 C 0.209538  
4 C -0.006217  
5 C 0.029421  
6 H 0.189868  
7 H 0.176575  
8 H 0.214943  
9 H 0.225738  
10 Br 0.206843  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 131.8790 8.4754
2 A 229.1853 0.5527
3 A 365.2898 1.1169
4 A 521.8950 15.0497
5 A 682.7830 3.9386
6 A 768.5327 5.8789
7 A 835.3806 66.6122
8 A 856.4566 18.5917
9 A 895.8872 15.2510
10 A 979.8624 6.2793
11 A 1024.4369 2.0098
12 A 1031.5499 0.6275
13 A 1084.5055 28.1364
14 A 1126.3390 24.9908
15 A 1150.2871 11.2892
16 A 1244.0377 22.7602
17 A 1304.6622 24.2238
18 A 1394.1381 26.7598
19 A 1461.1233 148.8239
20 A 1586.6361 33.1018
21 A 3108.1932 35.4119
22 A 3204.5535 14.7679
23 A 3230.9702 22.3252
24 A 3254.2568 29.3925
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.