WebMO Job Summary

146405: C7H8 chloromethylbenzene Cs, 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
Method B3LYP
Stoichiometry C7H7Cl
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -731.269561679 Hartree
ZPE 0.119246 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -731.143383 Hartree
Enthalpy -731.142439 Hartree
Free Energy -731.182893 Hartree
Cv 25.822 cal/mol-K
Entropy 85.142 cal/mol-K
Dipole Moment 2.2950 Debye
Server class (147390)
CPU time 2820 sec

Geometry Sequence Energies

Step Energy (au)  
0 -730.527004394  
1 -730.850029738  
2 -731.137540531  
3 -731.147718599  
4 -731.188139713  
5 -731.230724199  
6 -731.265674287  
7 -731.268960430  
8 -731.269381790  
9 -731.269521401  
10 -731.269558334  
11 -731.269561679  
12 -731.269561679  
13 -731.269561679  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.20347 0.14021266672
b 0.97864 0.03264391661
c 0.87831 0.02929726805

Partial Charges

Atom Symbol Charge
1 C -0.408107  
2 C 1.501550  
3 C -0.555026  
4 C -0.191677  
5 C -0.073834  
6 C -0.191677  
7 C -0.555026  
8 H 0.086125  
9 H 0.087658  
10 H 0.087078  
11 H 0.087658  
12 H 0.086125  
13 Cl -0.237516  
14 H 0.138334  
15 H 0.138334  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 45.1836 1.0765
2 A' 110.1676 1.6692
3 A' 269.7511 3.3671
4 A" 330.9375 0.7707
5 A" 413.4094 0.0006
6 A' 478.8739 1.1520
7 A' 567.8055 18.6886
8 A" 637.7162 0.0340
9 A' 660.0068 89.9232
10 A' 709.0401 50.8759
11 A' 784.1352 8.7043
12 A' 824.9417 9.8908
13 A" 852.2064 0.0077
14 A" 912.6447 0.0051
15 A' 933.7732 0.9357
16 A" 977.8601 0.0281
17 A' 999.2334 0.0133
18 A' 1022.1466 0.2539
19 A' 1050.0103 2.2362
20 A" 1101.7069 5.8037
21 A" 1164.3523 0.0220
22 A" 1185.1362 0.0167
23 A' 1205.5082 0.2837
24 A' 1232.6524 8.1148
25 A' 1280.0023 43.5779
26 A" 1335.4763 0.2794
27 A" 1366.9159 0.6593
28 A" 1490.8593 6.9694
29 A' 1491.2898 3.3556
30 A' 1533.0805 3.8276
31 A" 1624.1920 0.3587
32 A' 1643.5074 0.0439
33 A' 3096.1538 12.2752
34 A" 3154.3132 1.1363
35 A' 3158.4529 3.8043
36 A" 3161.1150 2.4148
37 A' 3170.1167 6.3399
38 A" 3179.2501 23.3735
39 A' 3188.9299 11.2295
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE