WebMO Job Summary

104202: 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 -248.35794414 Hartree
ZPE 0.088398 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -248.265265 Hartree
Enthalpy -248.264321 Hartree
Free Energy -248.296288 Hartree
Cv 16.173 cal/mol-K
Entropy 67.279 cal/mol-K
Dipole Moment 2.3116 Debye
Server class (104958)
CPU time 432.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -248.336765194  
1 -248.357644621  
2 -248.357935152  
3 -248.357944140  
4 -248.357944140  
5 -248.357944140  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.06908 0.20244271789
b 5.85197 0.19520070782
c 2.97927 0.09937775019

Partial Charges

Atom Symbol Charge
1 C -0.025174  
2 C -0.009578  
3 C -0.097099  
4 C -0.009578  
5 C -0.025174  
6 N -0.297921  
7 H 0.095955  
8 H 0.090822  
9 H 0.090970  
10 H 0.090822  
11 H 0.095955  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 383.3521 0.0000
2 B1 418.7999 3.8523
3 A1 618.4146 4.1239
4 B2 671.0364 0.2158
5 B1 714.9735 67.5286
6 B1 762.5226 7.2651
7 A2 891.1575 0.0000
8 B1 956.7288 0.0254
9 A2 1001.6761 0.0000
10 B1 1009.0305 0.0070
11 A1 1010.7077 4.7887
12 A1 1049.9825 7.8822
13 B2 1076.6034 0.0424
14 A1 1094.1688 3.2686
15 B2 1170.9949 2.6860
16 A1 1241.6741 4.0602
17 B2 1276.9844 0.0505
18 B2 1390.7135 0.1373
19 B2 1475.3455 26.6444
20 A1 1516.6981 2.2196
21 B2 1616.5815 9.2684
22 A1 1622.6312 23.7529
23 B2 3144.1131 26.6528
24 A1 3146.4656 4.0792
25 A1 3168.1163 4.2816
26 B2 3182.4202 24.1674
27 A1 3190.4342 7.0640
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE