WebMO Job Summary

350779: 2H-123-triazole, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C2H3N3
Symmetry C2V
Basis 6-31G(d)
RHF Energy -240.778035707 Hartree
MP2 Energy -241.53368662344 Hartree
ZPE 0.060280 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -241.469856 Hartree
Enthalpy -241.468912 Hartree
Free Energy -241.498920 Hartree
Cv 11.942 cal/mol-K
Entropy 63.157 cal/mol-K
Dipole Moment 0.4137 Debye
Server batch (360115)
CPU time 98.5 sec

Geometry Sequence Energies

Step Energy  
0 -240.778035707  
1 -240.778035707  
2 -240.778035707  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.12766 0.33782237444
b 9.74322 0.32499883636
c 4.96586 0.16564325978

Partial Charges

Atom Symbol Charge
1 C -0.052166  
2 C -0.052166  
3 N -0.303278  
4 N -0.248175  
5 N -0.303278  
6 H 0.457132  
7 H 0.250965  
8 H 0.250965  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 575.6899 49.5823
2 A2 665.0563 0.0000
3 B1 727.3660 70.4251
4 B1 831.7379 89.4602
5 A2 849.4577 0.0000
6 B2 959.0644 40.4743
7 A1 981.5316 17.6961
8 A1 1128.5975 2.1515
9 B2 1150.4082 49.5028
10 A1 1187.1876 3.8865
11 A1 1301.0548 0.6027
12 B2 1321.2188 12.6659
13 B2 1448.9006 1.0739
14 A1 1495.1273 13.1820
15 B2 1536.1168 6.3277
16 B2 3320.2644 0.0016
17 A1 3335.4163 0.0094
18 A1 3645.5304 200.1471
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS)