WebMO Job Summary

41918: CHN, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -93.3913624786  
1 -93.3960826245  
2 -93.3961139603  
3 -93.3961139603  
4 -93.3961139603  
Animation speed  
Loop  
Stoichiometry CHN
Symmetry C*V
Basis 6-31G(d)
RB3LYP Energy -93.3961139603 Hartree
ZPE 0.015642 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -93.377611 Hartree
Enthalpy -93.376667 Hartree
Free Energy -93.399994 Hartree
Cv 7.625 cal/mol-K
Entropy 49.097 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 44.8835233 1.49715318389
c 44.8835233 1.49715318389
Dipole Moment
2.9343 Debye
Partial Charges
Atom Symbol Charge
1 N -0.420079
2 C 0.056156
3 H 0.363923
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 PI 466.3666 156.0431
2 PI 466.3666 156.0431
3 SG 2111.7271 53.7375
4 SG 3821.5935 201.0878
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)
Server chem344 (181885)
CPU time 18.5 sec