WebMO Job Summary

265040: CH5N methyl amine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH5N
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -95.8532092334 Hartree
ZPE 0.064448 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -95.785384 Hartree
Enthalpy -95.784440 Hartree
Free Energy -95.811652 Hartree
Cv 9.365 cal/mol-K
Entropy 57.274 cal/mol-K
Dipole Moment 1.4709 Debye
Server batch (272914)
CPU time 21.7 sec

Geometry Sequence Energies

Step Energy  
0 -95.8461341355  
1 -95.8528274151  
2 -95.8531581273  
3 -95.8532083032  
4 -95.8532092334  
5 -95.8532092334  
6 -95.8532092334  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 102.70775 3.42596176986
b 22.71281 0.75761779171
c 21.85562 0.72902501103

Partial Charges

Atom Symbol Charge
1 C -0.309108  
2 N -0.705315  
3 H 0.294199  
4 H 0.294199  
5 H 0.152844  
6 H 0.120336  
7 H 0.152844  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 334.2645 44.9249
2 A' 879.2711 169.4893
3 A" 988.9574 0.0003
4 A' 1070.2592 6.9959
5 A' 1193.9690 8.2063
6 A" 1372.3596 0.1184
7 A' 1486.0034 3.1576
8 A' 1528.6361 8.3144
9 A" 1547.2281 1.9430
10 A' 1704.1436 21.1110
11 A' 2971.1719 102.9874
12 A' 3079.1650 42.0885
13 A" 3118.9638 36.5314
14 A' 3465.8707 2.4610
15 A" 3549.0618 0.8659
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751