WebMO Job Summary

350772: 2H-123-triazole (2H-prot), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C2H4N3(1+)
Symmetry C2V
Basis 6-31G(d)
RHF Energy -241.165610776 Hartree
MP2 Energy -241.90061109718 Hartree
ZPE 0.072469 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -241.824327 Hartree
Enthalpy -241.823383 Hartree
Free Energy -241.853948 Hartree
Cv 13.107 cal/mol-K
Entropy 64.331 cal/mol-K
Dipole Moment 0.0005 Debye
Server batch (360108)
CPU time 171.8 sec

Geometry Sequence Energies

Step Energy  
0 -241.120585300  
1 -241.157454855  
2 -241.165138042  
3 -241.164975948  
4 -241.165395434  
5 -241.165610776  
6 -241.165610776  
7 -241.165610776  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.49428 0.31669509178
b 8.59130 0.28657492111
c 4.62714 0.15434477675

Partial Charges

Atom Symbol Charge
1 N -0.412688  
2 N -0.258482  
3 C 0.106939  
4 C 0.106939  
5 N -0.258482  
6 H 0.339599  
7 H 0.339599  
8 H 0.518288  
9 H 0.518288  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 362.4663 107.7614
2 A2 562.5122 0.0000
3 A1 827.8426 14.0174
4 B1 843.2606 18.8182
5 B2 847.0788 2.6527
6 B2 942.2687 78.7227
7 A1 961.0450 5.9035
8 A2 962.0298 0.0000
9 B1 1035.3230 22.2801
10 A1 1043.9403 0.0783
11 A2 1255.9415 0.0000
12 B2 1269.0265 20.3239
13 B2 1328.4449 65.5515
14 A1 1348.1735 29.2675
15 A1 1531.5537 21.8111
16 A1 1597.2755 117.1402
17 B2 1651.1757 13.0299
18 B2 3329.0209 7.6987
19 A1 3335.6002 50.5703
20 A1 3354.1564 280.3724
21 B1 3422.0070 255.6380
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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