WebMO Job Summary

634727: CH3O2N TS4-4 syn-(aminooxy)methanone (4) Cs N-atom inversion, Ultra_Anharm - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry CH3NO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -245.125245194 Hartree
ZPE 0.048877 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -245.072193 Hartree
Enthalpy -245.071249 Hartree
Free Energy -245.102621 Hartree
Cv 12.763 cal/mol-K
Entropy 66.029 cal/mol-K
Dipole Moment 2.0078 Debye
Server default (4203545)
CPU time 423.3 sec

Geometry Sequence Energies

Step Energy  
0 -245.076510501  
1 -245.092178217  
2 -245.114988736  
3 -245.122810979  
4 -245.124973728  
5 -245.125217548  
6 -245.125242189  
7 -245.125245135  
8 -245.125245193  
9 -245.125245194  
10 -245.125245194  
11 -245.125245194  
12 -245.125245194  
13 -245.125245194  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 21.42625 0.71470276947
b 7.22291 0.24093034388
c 5.40190 0.18018798859

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -961.3154 299.6305
2 A" 254.7200 1.0321
3 A' 331.2223 16.0635
4 A" 433.9534 33.9043
5 A' 801.4716 8.4619
6 A' 967.7103 80.6682
7 A" 987.4069 0.5994
8 A' 1194.3780 61.1834
9 A' 1268.9453 39.0175
10 A' 1383.2668 0.8171
11 A' 1514.4725 48.9526
12 A' 1776.8760 353.3037
13 A' 3070.3347 27.0618
14 A' 3625.4823 21.5236
15 A' 3844.4134 120.1562
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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