WebMO Job Summary

199565: C4H2O3 maleic anhydride, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C4H2O3
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -379.41442385 Hartree
ZPE 0.055510 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -379.353744 Hartree
Enthalpy -379.352800 Hartree
Free Energy -379.387310 Hartree
Cv 18.555 cal/mol-K
Entropy 72.633 cal/mol-K
Dipole Moment 4.2926 Debye
Server class (200619)
CPU time 471.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -379.365733384  
1 -379.403459264  
2 -379.413609472  
3 -379.414344488  
4 -379.414417224  
5 -379.414423850  
6 -379.414423850  
7 -379.414423850  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.87781 0.22941904696
b 2.46510 0.08222688511
c 1.81469 0.06053154279

Partial Charges

Atom Symbol Charge
1 C 0.010913  
2 C 0.010913  
3 C 0.489097  
4 O -0.438882  
5 C 0.489097  
6 O -0.407291  
7 O -0.407291  
8 H 0.126722  
9 H 0.126722  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 167.4234 3.6017
2 A2 270.5136 0.0000
3 A1 401.9140 10.0535
4 B2 559.0636 4.2687
5 A1 637.2241 0.8486
6 B1 644.9957 0.0020
7 B2 700.4008 54.1075
8 A2 785.9886 0.0000
9 B1 861.8223 69.2161
10 A1 870.7408 5.4024
11 B2 890.3591 146.7122
12 A2 985.6418 0.0000
13 B2 1056.2561 46.5847
14 A1 1081.1681 21.0350
15 A1 1259.8973 148.9255
16 B2 1337.0249 2.4223
17 A1 1648.1413 2.9788
18 B2 1830.1285 705.1169
19 A1 1894.9095 66.0105
20 B2 3231.6368 0.5004
21 A1 3250.6591 0.8097
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.