WebMO Job Summary

385492: CH4ON2 TS C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CH4N2O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -225.351714965 Hartree
ZPE 0.061405 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.286314 Hartree
Enthalpy -225.285370 Hartree
Free Energy -225.315769 Hartree
Cv 13.037 cal/mol-K
Entropy 63.980 cal/mol-K
Dipole Moment 4.4516 Debye
Server class (387075)
CPU time 312.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -225.346590733  
1 -225.351398522  
2 -225.351687620  
3 -225.351714771  
4 -225.351714965  
5 -225.351714965  
6 -225.351714965  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.31561 0.37744812113
b 10.35209 0.34530855343
c 5.40621 0.18033175471

Partial Charges

Atom Symbol Charge
1 C 0.547122  
2 O -0.557544  
3 N -0.447808  
4 H 0.207550  
5 H 0.245469  
6 N -0.447808  
7 H 0.245469  
8 H 0.207550  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 -396.6031 0.0000
2 B1 -300.1522 443.2372
3 A2 357.6849 0.0000
4 A1 478.9886 3.4581
5 B1 555.3857 8.4755
6 B2 566.2538 12.1812
7 B1 770.7745 4.8371
8 A1 961.6884 12.3757
9 B2 986.1809 20.6039
10 A1 1143.9056 1.1577
11 B2 1412.4951 253.8343
12 B2 1617.5019 255.4848
13 A1 1625.2727 0.0224
14 A1 1758.1629 536.1953
15 B2 3609.7830 68.5688
16 A1 3619.4655 6.1060
17 B2 3743.7052 48.4510
18 A1 3746.4411 57.4817
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934