WebMO Job Summary

324268: C4H4N2F(+1) 3-protonated 4-fluoropyrimidine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C4H4FN2(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -364.01344545 Hartree
ZPE 0.081970 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -363.926441 Hartree
Enthalpy -363.925497 Hartree
Free Energy -363.960295 Hartree
Cv 18.921 cal/mol-K
Entropy 73.240 cal/mol-K
Dipole Moment 1.3416 Debye
Server class (325676)
CPU time 2751.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -363.952398399  
1 -363.999201601  
2 -364.012838223  
3 -364.013414239  
4 -364.013443707  
5 -364.013445450  
6 -364.013445450  
7 -364.013445450  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.99936 0.20011710902
b 2.67968 0.08938450346
c 1.85232 0.06178674448

Partial Charges

Atom Symbol Charge
1 C 0.203588  
2 N -0.267214  
3 C 0.449331  
4 C 0.081152  
5 C 0.080041  
6 N -0.208647  
7 H 0.180184  
8 H 0.179837  
9 F -0.223929  
10 H 0.329406  
11 H 0.196250  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 225.4020 9.6041
2 A" 345.4071 1.7739
3 A' 424.5841 11.2553
4 A' 536.8336 1.9150
5 A" 538.2210 35.8313
6 A' 683.1220 1.1182
7 A" 751.7881 0.6523
8 A" 781.0601 79.2608
9 A' 868.6316 42.3948
10 A" 874.3889 32.0890
11 A" 969.2220 0.3633
12 A' 1011.0487 10.7537
13 A" 1038.2747 0.2930
14 A' 1081.1525 0.3961
15 A' 1123.4707 2.0313
16 A' 1255.1849 23.2561
17 A' 1298.3652 11.3824
18 A' 1354.8013 24.0414
19 A' 1388.5015 10.4322
20 A' 1449.5059 28.1319
21 A' 1551.8461 1.0864
22 A' 1638.2356 288.7887
23 A' 1669.2796 268.0664
24 A' 3189.0883 3.9238
25 A' 3202.6605 13.0093
26 A' 3222.0058 25.9434
27 A' 3508.5053 193.7003
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI