WebMO Job Summary

402268: C5H9Br 3-bromo-3-methyl-1-butene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H9Br
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2767.64356155 Hartree
ZPE 0.127363 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2767.508587 Hartree
Enthalpy -2767.507643 Hartree
Free Energy -2767.548495 Hartree
Cv 27.325 cal/mol-K
Entropy 85.981 cal/mol-K
Dipole Moment 2.1870 Debye
Server batch (413438)
CPU time 332.5 sec

Geometry Sequence Energies

Step Energy  
0 -2767.63138802  
1 -2767.63998602  
2 -2767.64301261  
3 -2767.64350332  
4 -2767.64355963  
5 -2767.64356131  
6 -2767.64356155  
7 -2767.64356155  
8 -2767.64356155  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.73576 0.09125513091
b 1.87321 0.06248355988
c 1.46533 0.04887814756

Partial Charges

Atom Symbol Charge
1 C -0.435275  
2 C 0.004371  
3 C -0.435275  
4 H 0.173835  
5 H 0.165206  
6 H 0.147077  
7 C -0.055466  
8 C -0.331956  
9 H 0.142775  
10 H 0.169706  
11 H 0.135269  
12 Br -0.166384  
13 H 0.173835  
14 H 0.147077  
15 H 0.165206  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 84.1189 0.0596
2 A' 214.8958 0.3890
3 A" 255.7697 0.0725
4 A" 278.6818 0.2603
5 A' 286.1225 0.3124
6 A' 297.2541 3.5679
7 A" 346.2870 0.0219
8 A' 357.8340 0.4555
9 A' 442.5064 7.7739
10 A' 556.8734 9.1977
11 A" 697.4624 9.8987
12 A' 811.7855 13.4715
13 A' 943.2489 4.5276
14 A" 954.9923 4.8518
15 A" 955.4577 25.9735
16 A" 1019.7033 10.5739
17 A" 1043.2470 3.9173
18 A' 1054.5481 5.2271
19 A' 1175.0646 48.2492
20 A" 1193.6832 6.3333
21 A' 1252.8750 15.6649
22 A' 1338.0778 2.4135
23 A" 1428.1370 6.3371
24 A' 1445.0909 5.7865
25 A' 1463.3082 6.5388
26 A" 1508.8597 2.5864
27 A" 1511.1595 0.8954
28 A' 1524.2193 2.7559
29 A' 1531.9683 5.7634
30 A' 1733.8084 7.0069
31 A" 3042.9313 10.0027
32 A' 3048.3323 35.1033
33 A" 3117.7330 2.6685
34 A' 3120.0561 5.2667
35 A' 3124.4621 39.4068
36 A" 3152.0707 9.2422
37 A' 3153.9328 18.4868
38 A' 3177.5418 7.9333
39 A' 3261.9603 7.7994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY