WebMO Job Summary

261948: C8H7OBr 3'-bromoacetophenone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H7BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.54980374 Hartree
ZPE 0.127077 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2958.413406 Hartree
Enthalpy -2958.412462 Hartree
Free Energy -2958.458963 Hartree
Cv 33.978 cal/mol-K
Entropy 97.868 cal/mol-K
Dipole Moment 1.3647 Debye
Server class (262893)
CPU time 6335.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2957.25677426  
1 -2957.74830317  
2 -2958.22487027  
3 -2958.40460191  
4 -2958.48233121  
5 -2958.52565989  
6 -2958.54184078  
7 -2958.53321760  
8 -2958.54878434  
9 -2958.54946557  
10 -2958.54972344  
11 -2958.54979963  
12 -2958.54980374  
13 -2958.54980374  
14 -2958.54980374  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.95479 0.06520477577
b 0.47651 0.01589466270
c 0.38403 0.01280986195

Partial Charges

Atom Symbol Charge
1 C -0.499382  
2 C 0.343753  
3 C 0.931796  
4 C 0.024399  
5 C -0.186177  
6 C -0.409310  
7 C 0.338182  
8 C -0.950705  
9 H 0.127621  
10 Br -0.055457  
11 H 0.120896  
12 H 0.097563  
13 H 0.131113  
14 O -0.454423  
15 H 0.153489  
16 H 0.143321  
17 H 0.143321  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 45.6251 6.2964
2 A' 133.3400 2.6580
3 A" 135.0467 0.0170
4 A" 155.9108 0.0373
5 A" 184.4258 0.3937
6 A' 279.5579 3.9033
7 A' 302.1788 3.0891
8 A' 366.5684 0.6725
9 A" 428.3738 0.5640
10 A" 471.9028 4.1669
11 A' 478.2885 0.7884
12 A' 603.6905 27.3891
13 A" 619.2874 0.5914
14 A' 672.0835 13.9251
15 A" 698.3854 21.5338
16 A' 787.0597 19.2595
17 A" 810.8223 30.7435
18 A" 910.1714 7.7745
19 A" 946.8541 0.4270
20 A' 958.6998 32.5787
21 A" 1004.5649 0.5905
22 A' 1017.5987 5.3409
23 A" 1048.9819 0.6606
24 A' 1084.8840 30.8548
25 A' 1101.1383 0.7401
26 A' 1120.4067 10.3719
27 A' 1191.5747 4.3912
28 A' 1261.2503 221.2706
29 A' 1311.1497 24.4264
30 A' 1339.8483 0.8376
31 A' 1389.0369 39.1743
32 A' 1441.8700 21.2086
33 A' 1470.7078 13.5311
34 A" 1480.1132 11.3910
35 A' 1507.0662 8.3100
36 A' 1599.8999 56.3812
37 A' 1624.8555 5.4484
38 A' 1744.5395 209.9047
39 A' 3033.3975 2.4916
40 A" 3088.4024 5.6463
41 A' 3141.8388 10.1449
42 A' 3175.4155 5.9114
43 A' 3199.7434 0.2463
44 A' 3204.2304 4.1611
45 A' 3209.3723 0.0032
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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