WebMO Job Summary

634734: CH3O2N anti-N-hydroxyformamide (5) gauche OH, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -245.140566475 Hartree
ZPE 0.049831 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -245.086318 Hartree
Enthalpy -245.085374 Hartree
Free Energy -245.117069 Hartree
Cv 13.908 cal/mol-K
Entropy 66.708 cal/mol-K
Dipole Moment 3.3629 Debye
Server default (4203552)
CPU time 1035.5 sec

Geometry Sequence Energies

Step Energy  
0 -245.119267021  
1 -245.126693690  
2 -245.132495582  
3 -245.134921117  
4 -245.092674153  
5 -245.126703514  
6 -245.135461825  
7 -245.138276164  
8 -245.134521221  
9 -245.137913320  
10 -245.138699967  
11 -245.139302040  
12 -245.139642794  
13 -245.140359367  
14 -245.140494169  
15 -245.140537578  
16 -245.140558307  
17 -245.140565391  
18 -245.140566401  
19 -245.140566469  
20 -245.140566475  
21 -245.140566475  
22 -245.140566475  
23 -245.140566475  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 49.60599 1.65467771708
b 4.57120 0.15247881920
c 4.27972 0.14275609295

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 211.8869 0.7342
2 A 352.5224 11.1842
3 A 416.1978 92.9713
4 A 596.7329 65.1117
5 A 661.6683 203.8317
6 A 1028.9072 0.8744
7 A 1073.7088 44.6911
8 A 1232.5031 65.4309
9 A 1359.7224 13.4943
10 A 1414.0162 70.7564
11 A 1442.0330 6.9397
12 A 1779.6484 337.9575
13 A 2984.8536 48.1907
14 A 3540.3734 33.1811
15 A 3778.6462 61.8490
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant