WebMO Job Summary

556885: C4H6O3 acetoacetic acid in water C1 isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C4H6O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -381.728939489 Hartree
ZPE 0.099553 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -381.621601 Hartree
Enthalpy -381.620657 Hartree
Free Energy -381.662902 Hartree
Cv 25.772 cal/mol-K
Entropy 88.913 cal/mol-K
Dipole Moment 4.2685 Debye
Server batch (569948)
CPU time 4136.1 sec

Geometry Sequence Energies

Step Energy  
0 -381.676005052  
1 -381.713171607  
2 -381.708894701  
3 -381.725330944  
4 -381.719502435  
5 -381.726627066  
6 -381.724824881  
7 -381.727455141  
8 -381.728276826  
9 -381.728787386  
10 -381.728901277  
11 -381.728929309  
12 -381.728938107  
13 -381.728937897  
14 -381.728938619  
15 -381.728939299  
16 -381.728940756  
17 -381.728940252  
18 -381.728939335  
19 -381.728939489  
20 -381.728939480  
21 -381.728939489  
22 -381.728939489  
23 -381.728939489  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.41615 0.18066331742
b 1.59206 0.05310540534
c 1.56730 0.05227950064

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 37.7981 1.4467
2 A 53.8942 4.3369
3 A 107.1522 0.0729
4 A 155.0736 4.2585
5 A 329.5382 1.4423
6 A 403.5011 5.1803
7 A 474.5415 3.5837
8 A 517.3572 16.2469
9 A 570.5188 95.0309
10 A 640.7200 135.3978
11 A 714.0569 36.5116
12 A 853.0147 10.4575
13 A 865.7594 9.3902
14 A 897.0195 0.7120
15 A 1002.2111 10.2040
16 A 1045.2220 29.4137
17 A 1166.2491 255.4508
18 A 1192.9226 88.5297
19 A 1249.8229 86.4966
20 A 1336.5039 76.8930
21 A 1389.7081 103.3954
22 A 1411.3106 67.3991
23 A 1466.6123 41.9514
24 A 1481.3735 32.8044
25 A 1489.4884 14.6897
26 A 1793.2859 236.3905
27 A 1827.2126 475.9176
28 A 3057.1207 0.8283
29 A 3080.9935 3.6403
30 A 3117.2960 4.1093
31 A 3128.5254 3.5493
32 A 3168.1261 13.9791
33 A 3674.7259 86.6961
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER