WebMO Job Summary

121601: CH5ON2(+1) NH protonated, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -225.588544644  
1 -225.588544644  
2 -225.588544644  
Animation speed  
Loop  
Stoichiometry CH5N2O(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -225.588544644 Hartree
ZPE 0.076525 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.506897 Hartree
Enthalpy -225.505953 Hartree
Free Energy -225.539474 Hartree
Cv 16.786 cal/mol-K
Entropy 70.552 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 10.46450 0.34905814742
b 8.88131 0.29624861343
c 4.93626 0.16465591006
Dipole Moment
6.0198 Debye
Partial Charges
Atom Symbol Charge
1 N -0.805894
2 C 0.703107
3 N -0.703907
4 H 0.425269
5 H 0.393281
6 O -0.338109
7 H 0.450410
8 H 0.437921
9 H 0.437921
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 91.3378 0.1916
2 A" 318.1971 137.9777
3 A' 411.5698 7.2297
4 A' 496.8002 6.5786
5 A" 537.6919 153.3148
6 A' 606.2635 94.3015
7 A" 641.7607 5.1364
8 A' 973.2381 4.6918
9 A" 994.2696 25.3170
10 A' 1143.5632 9.4070
11 A' 1307.0872 185.4500
12 A' 1469.3127 193.1408
13 A' 1653.1862 152.6130
14 A' 1669.7297 12.9550
15 A" 1683.8631 61.6942
16 A' 2011.7971 397.0846
17 A' 3372.1194 78.1030
18 A' 3479.4149 130.7199
19 A" 3481.4419 127.1379
20 A' 3566.7528 155.8756
21 A' 3681.1981 122.5869
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN
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