WebMO Job Summary

402288: C4H8Br(+1) bromonium C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H8Br(1+)
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -2728.65415569 Hartree
ZPE 0.110900 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2728.536714 Hartree
Enthalpy -2728.535770 Hartree
Free Energy -2728.573385 Hartree
Cv 22.822 cal/mol-K
Entropy 79.169 cal/mol-K
Dipole Moment 3.5751 Debye
Server batch (413458)
CPU time 178.9 sec

Geometry Sequence Energies

Step Energy  
0 -2728.60876891  
1 -2728.63773050  
2 -2728.65214016  
3 -2728.65388671  
4 -2728.65409929  
5 -2728.65415270  
6 -2728.65415544  
7 -2728.65415569  
8 -2728.65415569  
9 -2728.65415569  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.45884 0.11537448350
b 2.94985 0.09839640462
c 1.72329 0.05748276696

Partial Charges

Atom Symbol Charge
1 C -0.479971  
2 C -0.091068  
3 C -0.091068  
4 C -0.479971  
5 H 0.238803  
6 H 0.217126  
7 H 0.239887  
8 H 0.271379  
9 Br 0.207687  
10 H 0.271379  
11 H 0.238803  
12 H 0.217126  
13 H 0.239887  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 201.6645 5.6540
2 B 216.8565 16.7903
3 A 230.7841 0.0076
4 B 235.7134 4.5220
5 B 293.4205 0.1509
6 A 420.8340 34.8169
7 B 433.5284 35.1554
8 A 469.6793 6.5089
9 A 849.6980 5.0913
10 B 922.5802 15.4785
11 A 976.1920 18.9582
12 B 990.0794 47.5995
13 B 1059.2831 15.3934
14 A 1070.4307 30.6537
15 B 1125.4379 1.9978
16 A 1201.8419 0.3415
17 A 1241.9734 1.9829
18 B 1341.5979 3.6768
19 B 1429.7086 28.9854
20 A 1431.3909 4.4216
21 A 1462.9965 14.1056
22 B 1480.5912 30.4516
23 A 1497.9148 36.5798
24 B 1512.5031 19.4160
25 A 1518.3200 0.2932
26 B 3040.3413 14.2308
27 A 3040.5881 10.1780
28 B 3128.5786 0.7430
29 A 3128.6970 3.3222
30 A 3171.7740 0.1937
31 B 3172.5414 1.0155
32 A 3185.4873 1.1598
33 B 3196.3468 9.2072
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON