WebMO Job Summary

514820: C2H3N N-​methylidyne-methanaminium ylide, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H3N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -132.669677299 Hartree
ZPE 0.043163 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -132.622861 Hartree
Enthalpy -132.621917 Hartree
Free Energy -132.650311 Hartree
Cv 10.934 cal/mol-K
Entropy 59.760 cal/mol-K
Dipole Moment 1.6785 Debye
Server batch (527860)
CPU time 504 sec

Geometry Sequence Energies

Step Energy  
0 -132.619132556  
1 -132.637049562  
2 -132.634777020  
3 -132.645434063  
4 -132.646458381  
5 -132.645284422  
6 -132.649328633  
7 -132.651821372  
8 -132.657493256  
9 -132.660376005  
10 -132.666892201  
11 -132.665347885  
12 -132.667914291  
13 -132.669571489  
14 -132.669639705  
15 -132.669676130  
16 -132.669677299  
17 -132.669677299  
18 -132.669677299  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 194.47069 6.48684397524
b 10.52311 0.35101316658
c 10.31168 0.34396062092

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 351.1495 3.4103
2 A 494.0724 20.1898
3 A 713.0366 77.6128
4 A 956.0833 325.3414
5 A 972.0099 7.6898
6 A 1156.6235 6.0993
7 A 1240.4914 10.4329
8 A 1521.7153 1.3788
9 A 2020.3715 175.9842
10 A 3087.8235 23.1248
11 A 3166.4461 0.5581
12 A 3266.7327 5.2038
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891