WebMO Job Summary

402259: C3H6Br2, 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
Stoichiometry C3H6Br2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -5266.26245043 Hartree
ZPE 0.085120 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5266.170686 Hartree
Enthalpy -5266.169742 Hartree
Free Energy -5266.210416 Hartree
Cv 20.937 cal/mol-K
Entropy 85.606 cal/mol-K
Dipole Moment 1.9178 Debye
Server batch (413429)
CPU time 668.8 sec

Geometry Sequence Energies

Step Energy  
0 -5266.25776809  
1 -5266.26181397  
2 -5266.26243564  
3 -5266.26244924  
4 -5266.26245043  
5 -5266.26245043  
6 -5266.26245043  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.63084 0.42131947162
b 0.36775 0.01226681960
c 0.35976 0.01200030189

Partial Charges

Atom Symbol Charge
1 C -0.303284  
2 C -0.177023  
3 C -0.303284  
4 Br -0.056398  
5 H 0.153882  
6 H 0.153882  
7 H 0.140429  
8 H 0.140429  
9 Br -0.056398  
10 H 0.153882  
11 H 0.153882  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 93.3228 0.5324
2 A1 93.7241 1.2640
3 A2 107.8295 0.0000
4 A1 217.4672 2.0205
5 B2 316.7263 9.3288
6 B2 571.2568 39.5485
7 A1 692.1654 3.6126
8 B1 749.5658 4.2885
9 A2 811.1736 0.0000
10 B1 1000.5688 2.9068
11 B2 1026.2096 7.0844
12 A1 1034.1671 0.0104
13 A2 1099.0360 0.0000
14 B2 1214.2611 27.9595
15 A1 1269.7118 26.1102
16 B1 1270.6386 1.6821
17 A2 1323.3003 0.0000
18 B2 1357.9000 31.2766
19 B2 1483.3138 0.3501
20 A1 1489.4087 1.0491
21 A1 1504.4874 7.6100
22 A1 3058.2574 0.5794
23 B2 3087.1302 1.2652
24 A1 3093.3125 20.4234
25 B1 3096.9816 2.0628
26 A2 3146.3285 0.0000
27 B1 3155.1131 6.5320
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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