WebMO Job Summary

556434: C3H7O(+1) protonated acetone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H7O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -193.479333028 Hartree
ZPE 0.096611 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -193.377314 Hartree
Enthalpy -193.376370 Hartree
Free Energy -193.410685 Hartree
Cv 17.561 cal/mol-K
Entropy 72.223 cal/mol-K
Dipole Moment 1.6105 Debye
Server batch (569497)
CPU time 1040.4 sec

Geometry Sequence Energies

Step Energy  
0 -193.411743041  
1 -193.449991442  
2 -193.471876526  
3 -193.476660702  
4 -193.478918804  
5 -193.477732616  
6 -193.478527245  
7 -193.479054450  
8 -193.479174565  
9 -193.479190414  
10 -193.479177116  
11 -193.479289827  
12 -193.479311747  
13 -193.479330815  
14 -193.479331135  
15 -193.479332461  
16 -193.479332901  
17 -193.479333012  
18 -193.479333028  
19 -193.479333028  
20 -193.479333028  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.76867 0.32584775698
b 8.31037 0.27720410498
c 4.75274 0.15853434178

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 98.3331 2.6885
2 A 122.3693 1.1174
3 A 393.6726 0.0265
4 A 481.9653 3.6525
5 A 512.5118 12.9218
6 A 728.6120 98.7217
7 A 832.6003 8.5036
8 A 940.6229 25.4688
9 A 958.0393 15.4283
10 A 1087.4475 0.4164
11 A 1108.3592 38.5141
12 A 1167.6560 107.2526
13 A 1389.2168 27.1779
14 A 1401.8415 89.9217
15 A 1434.1834 68.3064
16 A 1449.4384 114.3240
17 A 1465.2224 32.6824
18 A 1488.5689 51.0886
19 A 1504.4903 76.3613
20 A 1614.4632 96.0273
21 A 3024.0186 52.2463
22 A 3033.5326 21.5033
23 A 3107.8532 7.1048
24 A 3115.2897 12.2394
25 A 3160.0801 3.1919
26 A 3187.0118 5.4438
27 A 3599.8887 168.6386
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905