WebMO Job Summary

61838: C2H3O2(-1)-Acetate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C2H3O2(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -228.49791135 Hartree
ZPE 0.048267 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -228.445184 Hartree
Enthalpy -228.444240 Hartree
Free Energy -228.477319 Hartree
Cv 13.094 cal/mol-K
Entropy 69.620 cal/mol-K
Dipole Moment 3.1860 Debye
Server class (62630)
CPU time 83.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -228.481321671  
1 -228.495699541  
2 -228.497658913  
3 -228.497900587  
4 -228.497904343  
5 -228.497788270  
6 -228.497911350  
7 -228.497911350  
8 -228.497911350  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.32622 0.37780203263
b 9.88421 0.32970175654
c 5.45623 0.18200024231

Partial Charges

Atom Symbol Charge
1 C -0.502312  
2 C 0.521285  
3 O -0.640470  
4 O -0.639328  
5 H 0.088593  
6 H 0.088563  
7 H 0.083669  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 33.56 (34.9568) 0.2739
2 A 402.81 (419.5947) 1.3745
3 A 581.75 (605.9938) 4.4267
4 A 589.09 (613.6333) 4.3869
5 A 830.27 (864.8612) 70.7580
6 A 955.15 (994.9490) 3.5836
7 A 990.03 (1031.2807) 7.7240
8 A 1281.92 (1335.3290) 29.2208
9 A 1321.63 (1376.6986) 252.6643
10 A 1439.52 (1499.4967) 6.6705
11 A 1451.61 (1512.0908) 0.0655
12 A 1686.52 (1756.7874) 423.2567
13 A 2880.24 (3000.2471) 45.0520
14 A 2936.45 (3058.7984) 80.2622
15 A 2958.55 (3081.8278) 95.0096
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN