WebMO Job Summary

350619: 4-aminopyridine + H (ringN), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H7N2(1+)
Symmetry C2V
Basis 6-31G(d)
RHF Energy -302.122850519 Hartree
MP2 Energy -303.06461454479 Hartree
ZPE 0.120419 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -302.938307 Hartree
Enthalpy -302.937363 Hartree
Free Energy -302.972796 Hartree
Cv 23.394 cal/mol-K
Entropy 74.575 cal/mol-K
Dipole Moment 1.0087 Debye
Server batch (359882)
CPU time 1246.9 sec

Geometry Sequence Energies

Step Energy  
0 -302.122850519  
1 -302.122850519  
2 -302.122850519  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.68580 0.18965787325
b 2.59177 0.08645214150
c 1.78027 0.05938341518

Partial Charges

Atom Symbol Charge
1 C 0.174474  
2 N -0.758708  
3 C 0.174474  
4 C -0.323582  
5 C 0.483285  
6 C -0.323582  
7 H 0.278961  
8 N -0.923844  
9 H 0.436273  
10 H 0.436273  
11 H 0.278961  
12 H 0.305165  
13 H 0.456687  
14 H 0.305165  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 185.0440 5.8572
2 B1 359.6477 284.1155
3 B2 396.6007 2.3308
4 A2 401.9886 0.0000
5 B1 497.5060 53.9285
6 A2 520.2485 0.0000
7 A1 532.4980 0.4202
8 B1 599.0343 1.3574
9 B2 655.8448 0.6938
10 B1 733.9298 156.8099
11 B1 801.3636 18.1840
12 A2 832.8599 0.0000
13 A1 871.3666 1.0863
14 A2 917.2664 0.0000
15 B1 919.4663 0.4494
16 A1 1021.3637 35.5811
17 B2 1060.7796 0.5644
18 A1 1085.2659 1.1325
19 B2 1163.8249 5.3823
20 A1 1260.8452 29.0551
21 B2 1318.3332 0.1925
22 B2 1398.9423 0.0576
23 A1 1435.4508 8.6099
24 B2 1514.1313 12.1566
25 A1 1607.2394 71.3133
26 B2 1611.2125 0.8203
27 B2 1663.8452 58.1655
28 A1 1708.2033 25.8184
29 A1 1747.9061 546.9041
30 A1 3263.8533 0.6132
31 B2 3264.7186 3.2334
32 B2 3288.3653 10.1434
33 A1 3288.8551 1.4153
34 A1 3595.9891 397.9671
35 A1 3607.2022 100.1338
36 B2 3727.0561 90.7857
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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