WebMO Job Summary

33043: C4H6O3 acetic anhydride C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method B3LYP
Stoichiometry C4H6O3
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -381.867818009 Hartree
ZPE 0.097322 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -381.762356 Hartree
Enthalpy -381.761411 Hartree
Free Energy -381.803430 Hartree
Cv 26.440 cal/mol-K
Entropy 88.436 cal/mol-K
Dipole Moment 5.3943 Debye
Server class (33324)
CPU time 1631.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -381.866506241  
1 -381.866851290  
2 -381.867143611  
3 -381.866720583  
4 -381.867569555  
5 -381.867704759  
6 -381.867783275  
7 -381.867797089  
8 -381.867803905  
9 -381.867806730  
10 -381.867811894  
11 -381.867817622  
12 -381.867818009  
13 -381.867818009  
14 -381.867818009  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.51431 0.18393758258
b 1.80225 0.06011658906
c 1.50412 0.05017204269

Partial Charges

Atom Symbol Charge
1 C -0.424752  
2 C 0.589933  
3 O -0.384368  
4 C 0.589933  
5 C -0.424752  
6 H 0.155490  
7 H 0.167707  
8 H 0.165650  
9 O -0.461844  
10 O -0.461844  
11 H 0.155490  
12 H 0.167707  
13 H 0.165650  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 52.2124 3.2382
2 B 70.2702 2.5396
3 B 106.6141 0.1010
4 A 109.4120 0.0272
5 A 190.8240 1.6533
6 A 338.7694 3.6800
7 B 419.2492 0.5561
8 B 533.6006 33.0468
9 A 564.9175 0.0980
10 B 596.1565 43.9720
11 A 673.5949 0.0001
12 A 807.1762 30.8455
13 B 899.2467 213.9779
14 B 981.2379 697.4959
15 A 1026.4592 2.7943
16 B 1062.3694 27.5342
17 A 1072.7336 4.4020
18 B 1124.5744 685.6444
19 A 1225.6770 9.5119
20 B 1394.8762 73.9964
21 A 1397.6072 22.5227
22 B 1455.3505 5.8483
23 A 1455.9615 52.0836
24 B 1461.4189 30.2782
25 A 1462.4156 0.0582
26 B 1765.5123 171.3747
27 A 1834.3907 751.7322
28 B 3050.1838 0.0899
29 A 3050.3595 0.0052
30 B 3109.6390 2.6629
31 A 3109.6447 0.9942
32 B 3158.4183 14.6072
33 A 3158.5388 1.3432
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

In the race for quality, there is no finish line. -- David T. Kearns