WebMO Job Summary

152965: C4H8Br(+1) isomer C, 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 -2728.62625506 Hartree
ZPE 0.110372 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2728.509037 Hartree
Enthalpy -2728.508092 Hartree
Free Energy -2728.547614 Hartree
Cv 22.994 cal/mol-K
Entropy 83.181 cal/mol-K
Dipole Moment 2.6706 Debye
Server batch (155408)
CPU time 741.3 sec

Geometry Sequence Energies

Step Energy  
0 -2728.62584742  
1 -2728.62598859  
2 -2728.62601524  
3 -2728.62606701  
4 -2728.62610643  
5 -2728.62614144  
6 -2728.62620060  
7 -2728.62624800  
8 -2728.62624735  
9 -2728.62625477  
10 -2728.62625505  
11 -2728.62625506  
12 -2728.62625506  
13 -2728.62625506  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.60026 0.25351738502
b 1.41673 0.04725702606
c 1.26661 0.04224956186

Partial Charges

Atom Symbol Charge
1 C -0.192530  
2 C 0.023404  
3 Br 0.282948  
4 H 0.288631  
5 C -0.463973  
6 H 0.212017  
7 H 0.218435  
8 H 0.194096  
9 C -0.476559  
10 H 0.245811  
11 H 0.215601  
12 H 0.214940  
13 H 0.237181  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 74.9596 0.9712
2 A 187.1967 0.4652
3 A 214.5280 0.7693
4 A 245.1439 1.7518
5 A 297.8597 30.3261
6 A 309.2997 2.8930
7 A 413.6343 2.1036
8 A 753.8249 109.1376
9 A 794.4282 29.2497
10 A 899.5174 122.0084
11 A 924.7031 16.1303
12 A 971.1503 6.9089
13 A 974.9359 25.1390
14 A 1044.8042 36.1199
15 A 1136.3732 7.9318
16 A 1229.8842 34.2765
17 A 1255.2938 3.2023
18 A 1299.6698 29.5288
19 A 1391.6461 13.0436
20 A 1422.6777 13.4637
21 A 1459.5241 23.6856
22 A 1483.1256 13.0473
23 A 1502.7620 1.9981
24 A 1515.1009 23.3058
25 A 1532.4199 30.0595
26 A 3070.1595 2.7564
27 A 3073.5278 2.3430
28 A 3118.6380 1.1432
29 A 3152.9020 2.4530
30 A 3160.4588 15.4180
31 A 3163.7506 3.6257
32 A 3185.1887 9.8100
33 A 3188.8173 0.9136
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE