WebMO Job Summary

126950: C4H4SBr(+1) 2-position bromonium arenium thiophene, 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 C4H4BrS(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3126.92770926 Hartree
ZPE 0.068194 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3126.853811 Hartree
Enthalpy -3126.852867 Hartree
Free Energy -3126.890837 Hartree
Cv 19.998 cal/mol-K
Entropy 79.915 cal/mol-K
Dipole Moment 6.1079 Debye
Server class (127747)
CPU time 2277.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3126.85807050  
1 -3126.89979876  
2 -3126.92244547  
3 -3126.92621422  
4 -3126.92747932  
5 -3126.92683908  
6 -3126.92759886  
7 -3126.92768272  
8 -3126.92769100  
9 -3126.92770809  
10 -3126.92770926  
11 -3126.92770926  
12 -3126.92770926  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.31613 0.14397059982
b 1.21362 0.04048200572
c 1.01194 0.03375468505

Partial Charges

Atom Symbol Charge
1 C 0.064773  
2 S 0.173785  
3 C 0.118503  
4 C -0.145024  
5 C -0.133922  
6 H 0.186991  
7 H 0.173329  
8 H 0.195405  
9 H 0.224479  
10 Br 0.141681  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 104.2018 5.1629
2 A 175.8199 0.3409
3 A 305.8899 1.3617
4 A 474.5389 1.8715
5 A 575.1031 3.2760
6 A 595.8682 2.1655
7 A 668.3058 3.8914
8 A 814.9868 60.4085
9 A 823.7066 16.0045
10 A 906.8261 14.5116
11 A 939.7553 7.8154
12 A 994.6067 0.7279
13 A 1029.6825 3.5690
14 A 1077.3277 29.9896
15 A 1094.7763 2.9044
16 A 1145.7229 3.7804
17 A 1208.7989 12.3282
18 A 1331.8666 5.6982
19 A 1407.4613 52.1374
20 A 1551.0214 61.2537
21 A 3078.8905 32.5612
22 A 3197.1501 14.9063
23 A 3205.7199 22.4660
24 A 3225.7238 21.0123
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch