WebMO Job Summary

402271: C4H8Br(+1) 2-bromo-butane 2-cation 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 C4H8Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2728.64843165 Hartree
ZPE 0.109245 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2728.532288 Hartree
Enthalpy -2728.531344 Hartree
Free Energy -2728.571249 Hartree
Cv 23.042 cal/mol-K
Entropy 83.987 cal/mol-K
Dipole Moment 3.7593 Debye
Server batch (413441)
CPU time 373.5 sec

Geometry Sequence Energies

Step Energy  
0 -2728.64726388  
1 -2728.64841259  
2 -2728.64841622  
3 -2728.64842023  
4 -2728.64842085  
5 -2728.64842162  
6 -2728.64842379  
7 -2728.64842662  
8 -2728.64842878  
9 -2728.64843037  
10 -2728.64843158  
11 -2728.64843161  
12 -2728.64843165  
13 -2728.64843165  
14 -2728.64843165  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.86855 0.12904093805
b 2.52383 0.08418590704
c 1.57313 0.05247396851

Partial Charges

Atom Symbol Charge
1 C -0.531675  
2 C 0.207790  
3 C -0.377410  
4 C -0.468711  
5 H 0.217864  
6 H 0.201059  
7 H 0.201743  
8 H 0.259196  
9 H 0.268256  
10 Br 0.240248  
11 H 0.273895  
12 H 0.263526  
13 H 0.244220  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 52.0693 0.2612
2 A 141.9938 3.3563
3 A 201.0971 1.2934
4 A 235.9816 0.3683
5 A 332.3958 2.4995
6 A 403.2045 4.2224
7 A 479.6499 2.2113
8 A 573.1791 20.3221
9 A 682.9183 4.4717
10 A 890.9570 66.0220
11 A 933.5868 16.7572
12 A 1019.0646 2.2923
13 A 1059.5848 18.5268
14 A 1079.7067 8.4943
15 A 1195.4436 36.6815
16 A 1200.0896 160.5097
17 A 1253.7576 14.4387
18 A 1368.5657 25.6913
19 A 1384.8231 70.2023
20 A 1410.2339 9.0308
21 A 1448.2775 11.0170
22 A 1456.8471 5.4242
23 A 1497.3142 11.2259
24 A 1518.3708 16.3199
25 A 1527.3838 20.5907
26 A 2938.6544 62.9230
27 A 2993.7634 30.4619
28 A 3008.6139 50.0140
29 A 3079.2086 0.8754
30 A 3102.1466 10.2549
31 A 3152.6910 2.7619
32 A 3164.9289 1.0992
33 A 3166.5029 4.7596
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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