WebMO Job Summary

556555: C6H5N2(+1) phenyl diazonium, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H5N2(1+)
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -340.847189821 Hartree
ZPE 0.099363 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -340.741687 Hartree
Enthalpy -340.740742 Hartree
Free Energy -340.777450 Hartree
Cv 23.384 cal/mol-K
Entropy 77.258 cal/mol-K
Dipole Moment 0.5109 Debye
Server batch (569618)
CPU time 522.4 sec

Geometry Sequence Energies

Step Energy  
0 -340.822304812  
1 -340.846109940  
2 -340.847078225  
3 -340.847180875  
4 -340.847189821  
5 -340.847189821  
6 -340.847189821  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.48317 0.18289886399
b 1.60073 0.05339460541
c 1.23902 0.04132925852

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 146.5570 0.0866
2 B2 178.9475 0.5649
3 B1 390.7947 0.0002
4 A2 393.8881 0.0000
5 A1 462.8781 5.8822
6 B2 550.2636 0.0088
7 B1 556.7792 12.8569
8 B2 627.0464 0.2438
9 B1 661.3265 19.4623
10 B1 771.1549 57.2098
11 A1 772.3338 0.0210
12 A2 836.1575 0.0000
13 B1 964.8811 1.5166
14 A2 998.6513 0.0000
15 A1 1010.6155 4.6778
16 A1 1040.0719 0.1718
17 B1 1041.3974 0.2390
18 B2 1124.4495 4.0561
19 A1 1143.4107 136.6288
20 B2 1211.5320 1.2253
21 A1 1221.0087 0.6965
22 B2 1359.5496 0.2637
23 B2 1385.3770 22.2613
24 B2 1500.4140 24.4662
25 A1 1502.9404 1.1109
26 B2 1614.0458 0.4987
27 A1 1621.3592 114.3174
28 A1 2349.5982 278.9707
29 A1 3223.5819 0.2168
30 B2 3232.2266 0.2810
31 A1 3234.9835 4.7153
32 B2 3242.4836 10.7243
33 A1 3244.4928 0.0113
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A leading authority is anyone who has guessed right more than once. -- Frank A. Clark