WebMO Job Summary

238673: C5H5N pyridine, 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 C5H5N
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -248.35794424 Hartree
ZPE 0.088397 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -248.265266 Hartree
Enthalpy -248.264322 Hartree
Free Energy -248.296289 Hartree
Cv 16.175 cal/mol-K
Entropy 67.280 cal/mol-K
Dipole Moment 2.3120 Debye
Server class (239577)
CPU time 425.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -248.357772907  
1 -248.357942552  
2 -248.357944240  
3 -248.357944240  
4 -248.357944240  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.06842 0.20242070266
b 5.85214 0.19520637841
c 2.97916 0.09937408099

Partial Charges

Atom Symbol Charge
1 C -0.025054  
2 C -0.009566  
3 C -0.097161  
4 C -0.009566  
5 C -0.025054  
6 N -0.298083  
7 H 0.095948  
8 H 0.090815  
9 H 0.090958  
10 H 0.090815  
11 H 0.095948  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 383.3052 0.0000
2 B1 418.8860 3.8486
3 A1 618.4113 4.1193
4 B2 671.0251 0.2156
5 B1 714.8632 67.6026
6 B1 762.5189 7.1996
7 A2 890.9042 0.0000
8 B1 956.6211 0.0230
9 A2 1001.4446 0.0000
10 B1 1009.0662 0.0065
11 A1 1010.5791 4.8029
12 A1 1050.0652 7.8705
13 B2 1076.6653 0.0445
14 A1 1094.0190 3.2841
15 B2 1171.1013 2.6823
16 A1 1241.4014 4.0540
17 B2 1276.5598 0.0545
18 B2 1390.5212 0.1432
19 B2 1475.1607 26.6434
20 A1 1516.5805 2.2033
21 B2 1616.6164 9.2370
22 A1 1622.5273 23.7656
23 B2 3144.8254 26.5143
24 A1 3147.1440 3.9996
25 A1 3167.8301 4.6124
26 B2 3182.8122 24.2247
27 A1 3190.4945 6.8350
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

E PUR SI MUOVE -- GALILEO GALILEI