WebMO Job Summary

385425: CH2N2 diazomethane, 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 CH2N2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -148.789541373 Hartree
ZPE 0.031558 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -148.754362 Hartree
Enthalpy -148.753418 Hartree
Free Energy -148.781569 Hartree
Cv 10.439 cal/mol-K
Entropy 59.250 cal/mol-K
Dipole Moment 1.6628 Debye
Server class (387008)
CPU time 320.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -148.753771496  
1 -148.778066421  
2 -148.783644909  
3 -148.787644671  
4 -148.789060064  
5 -148.789433960  
6 -148.789275679  
7 -148.789540103  
8 -148.789541373  
9 -148.789541373  
10 -148.789541373  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 276.86662 9.23527635909
b 11.40604 0.38046454124
c 10.95474 0.36541079362

Partial Charges

Atom Symbol Charge
1 C -0.374580  
2 N 0.325354  
3 N -0.197592  
4 H 0.123409  
5 H 0.123409  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 421.2446 0.3613
2 A' 434.8485 132.5335
3 A' 571.3662 10.5243
4 A" 1115.3507 1.8617
5 A' 1205.5682 4.6083
6 A' 1441.7969 36.2511
7 A' 2171.4077 443.4292
8 A' 3184.1928 14.3704
9 A" 3306.5978 3.6126
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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