WebMO Job Summary

409804: C8H7OBr 3'-bromoacetphenone conf 1 THF, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -2958.549804 Hartree
ZPE 0.127075 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2958.413408 Hartree
Enthalpy -2958.412464 Hartree
Free Energy -2958.458962 Hartree
Cv 33.977 cal/mol-K
Entropy 97.862 cal/mol-K
Dipole Moment 1.3647 Debye
Server class (411372)
CPU time 3202.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2958.54980400  
1 -2958.54980400  
2 -2958.54980400  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.95529 0.06522145397
b 0.47640 0.01589099350
c 0.38398 0.01280819413

Partial Charges

Atom Symbol Charge
1 C -0.499446  
2 C 0.343427  
3 C 0.931301  
4 C -0.950320  
5 C 0.337683  
6 C -0.408809  
7 C -0.186391  
8 C 0.025024  
9 H 0.131114  
10 H 0.097586  
11 H 0.120874  
12 Br -0.055416  
13 H 0.127613  
14 O -0.454383  
15 H 0.153515  
16 H 0.143314  
17 H 0.143314  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 45.7111 6.2940
2 A' 133.3761 2.6558
3 A" 135.1150 0.0166
4 A" 156.0421 0.0398
5 A" 184.3617 0.3931
6 A' 279.5629 3.9012
7 A' 302.1763 3.0896
8 A' 366.6106 0.6703
9 A" 428.4100 0.5658
10 A" 471.9446 4.1624
11 A' 478.2946 0.7930
12 A' 603.7308 27.3721
13 A" 619.2477 0.5909
14 A' 672.0917 13.9263
15 A" 698.3506 21.5283
16 A' 787.0052 19.2635
17 A" 810.8168 30.7330
18 A" 910.0858 7.7792
19 A" 946.9537 0.4318
20 A' 958.6120 32.6769
21 A" 1004.5578 0.5938
22 A' 1017.6026 5.3676
23 A" 1048.8835 0.6595
24 A' 1085.0160 30.8778
25 A' 1101.0287 0.6964
26 A' 1120.4561 10.3368
27 A' 1191.6268 4.3411
28 A' 1261.0072 220.5587
29 A' 1311.1649 25.3055
30 A' 1339.7885 0.8516
31 A' 1389.0702 39.0718
32 A' 1441.9403 21.0205
33 A' 1470.7814 13.5667
34 A" 1480.1276 11.3845
35 A' 1507.0030 8.5594
36 A' 1599.9379 56.2456
37 A' 1624.6970 5.5660
38 A' 1744.5319 209.9338
39 A' 3033.3143 2.4934
40 A" 3088.2281 5.6650
41 A' 3141.5431 10.1464
42 A' 3175.5017 5.8751
43 A' 3199.7752 0.1991
44 A' 3204.0561 4.2193
45 A' 3209.5046 0.0032
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.