WebMO Job Summary

121599: CH5ON2(+1) OH protonated, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -225.603510209  
1 -225.607600595  
2 -225.607716073  
3 -225.607841022  
4 -225.607934814  
5 -225.607951058  
6 -225.607956387  
7 -225.607958991  
8 -225.607960058  
9 -225.607960459  
10 -225.607960549  
11 -225.607960605  
12 -225.607960605  
13 -225.607960605  
Animation speed  
Loop  
Stoichiometry CH5N2O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -225.607960605 Hartree
ZPE 0.075673 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.527070 Hartree
Enthalpy -225.526126 Hartree
Free Energy -225.560033 Hartree
Cv 17.412 cal/mol-K
Entropy 71.363 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 10.69545 0.35676181020
b 10.06526 0.33574093448
c 5.18607 0.17298867472
Dipole Moment
2.2672 Debye
Partial Charges
Atom Symbol Charge
1 C 0.818209
2 N -0.720871
3 H 0.405771
4 H 0.409659
5 N -0.700365
6 H 0.424087
7 H 0.406011
8 O -0.514693
9 H 0.472193
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 52.4937 7.9349
2 A 391.6822 26.0845
3 A 480.2063 80.7543
4 A 501.2225 308.6911
5 A 506.6925 350.4440
6 A 544.5779 12.0929
7 A 619.6169 0.5515
8 A 725.8256 1.4519
9 A 1029.9553 9.1948
10 A 1058.7302 17.4507
11 A 1118.3666 3.2226
12 A 1211.9974 169.0585
13 A 1613.9463 109.1424
14 A 1620.1849 41.2320
15 A 1716.1877 174.5014
16 A 1766.7209 527.0700
17 A 3571.2134 301.4144
18 A 3586.4871 52.1371
19 A 3679.9663 87.8049
20 A 3690.1813 170.4975
21 A 3730.2668 194.7626
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885
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