WebMO Job Summary

387910: CH4N(+1), 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 CH4N(1+)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -95.0071760807 Hartree
ZPE 0.054061 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -94.950126 Hartree
Enthalpy -94.949182 Hartree
Free Energy -94.974665 Hartree
Cv 7.657 cal/mol-K
Entropy 53.634 cal/mol-K
Dipole Moment 0.4141 Debye
Server class (389489)
CPU time 139.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -95.0026655130  
1 -95.0071404767  
2 -95.0071736449  
3 -95.0071760807  
4 -95.0071760807  
5 -95.0071760807  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 152.86411 5.09899785404
b 31.54153 1.05211219156
c 26.14653 0.87215436220

Partial Charges

Atom Symbol Charge
1 C 0.045294  
2 N -0.083007  
3 H 0.308912  
4 H 0.308912  
5 H 0.209944  
6 H 0.209944  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 928.3462 202.9972
2 B2 968.4399 7.2433
3 A2 1074.0205 0.0000
4 B1 1169.7201 26.3538
5 B2 1356.5848 8.2418
6 A1 1456.0501 22.9542
7 A1 1599.2075 26.8511
8 A1 1763.3663 70.9914
9 A1 3136.7406 10.8697
10 B2 3253.7990 22.5184
11 A1 3463.1497 149.0689
12 B2 3560.5845 182.2412
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810