WebMO Job Summary

556647: C3H5N2(+1) protonated imidazole isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H5N2(1+)
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -226.592179295 Hartree
ZPE 0.085419 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -226.502977 Hartree
Enthalpy -226.502033 Hartree
Free Energy -226.532446 Hartree
Cv 13.875 cal/mol-K
Entropy 64.009 cal/mol-K
Dipole Moment 1.4158 Debye
Server batch (569710)
CPU time 255.8 sec

Geometry Sequence Energies

Step Energy  
0 -226.562780238  
1 -226.590370018  
2 -226.592025414  
3 -226.592165714  
4 -226.592179295  
5 -226.592179295  
6 -226.592179295  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.28775 0.30980599252
b 9.06977 0.30253496237
c 4.58873 0.15306355706

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 626.1758 0.0000
2 B1 628.0448 55.6494
3 A2 682.2908 0.0000
4 B1 731.4460 146.4299
5 B1 761.5310 130.1119
6 B1 850.7542 0.0724
7 A2 884.1588 0.0000
8 B2 920.4182 0.5157
9 A1 939.7834 0.3549
10 B2 1071.7405 35.6114
11 A1 1123.5319 24.7078
12 A1 1135.7916 0.1625
13 B2 1203.1609 0.3127
14 A1 1225.5796 12.7392
15 B2 1345.8818 0.0337
16 B2 1474.5648 16.4016
17 A1 1481.0647 5.5594
18 B2 1575.2276 7.6846
19 A1 1640.9218 56.0047
20 B2 3314.7888 22.8679
21 A1 3317.4949 47.8731
22 A1 3330.8573 15.6581
23 B2 3611.2233 339.5622
24 A1 3618.0801 27.5818
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND