WebMO Job Summary

152942: C5H9OBr eq C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H9BrO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2842.87691843 Hartree
ZPE 0.136995 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2842.733141 Hartree
Enthalpy -2842.732196 Hartree
Free Energy -2842.771992 Hartree
Cv 25.257 cal/mol-K
Entropy 83.757 cal/mol-K
Dipole Moment 3.4345 Debye
Server batch (155385)
CPU time 1090.8 sec

Geometry Sequence Energies

Step Energy  
0 -2842.57053362  
1 -2842.75944550  
2 -2842.86796813  
3 -2842.87454929  
4 -2842.87655932  
5 -2842.87686845  
6 -2842.87691184  
7 -2842.87691793  
8 -2842.87691843  
9 -2842.87691843  
10 -2842.87691843  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.51374 0.15056215991
b 0.92133 0.03073226078
c 0.79947 0.02666744872

Partial Charges

Atom Symbol Charge
1 C -0.265867  
2 C 0.107755  
3 O -0.449436  
4 C -0.040172  
5 C -0.273821  
6 C -0.285087  
7 H 0.150823  
8 H 0.137463  
9 H 0.151844  
10 H 0.141041  
11 H 0.127808  
12 H 0.159924  
13 H 0.157059  
14 Br -0.139044  
15 H 0.164346  
16 H 0.155364  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 117.9986 0.2254
2 A 218.0671 0.3813
3 A 238.8967 2.7295
4 A 263.0538 6.6890
5 A 326.7504 1.3468
6 A 448.8623 1.9236
7 A 473.6565 3.6557
8 A 534.5469 5.3428
9 A 730.3145 37.9234
10 A 837.7038 4.2208
11 A 851.4723 3.3823
12 A 885.5853 20.8774
13 A 910.7979 20.6414
14 A 938.8384 4.1540
15 A 1014.4443 46.2190
16 A 1061.1897 33.7873
17 A 1073.8678 13.9000
18 A 1108.1716 150.0220
19 A 1137.6534 3.4398
20 A 1203.5014 29.3908
21 A 1236.6814 27.7264
22 A 1252.3241 48.5093
23 A 1296.1983 5.2313
24 A 1321.9014 10.3157
25 A 1363.6391 12.5243
26 A 1380.0607 7.6932
27 A 1396.5554 4.2459
28 A 1404.1731 7.5403
29 A 1431.5444 8.0149
30 A 1504.0208 1.9100
31 A 1510.9763 6.4396
32 A 1519.8338 3.8609
33 A 1531.4320 2.8736
34 A 2991.2159 48.1450
35 A 3031.6686 15.7069
36 A 3039.7665 38.5530
37 A 3049.7381 22.8519
38 A 3068.8790 8.5511
39 A 3087.8367 29.6999
40 A 3095.4273 48.5684
41 A 3119.3302 25.2799
42 A 3125.2459 33.1703
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz