WebMO Job Summary

567433: 6. Acetic Anhydride ((CH3CO)2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C4H6O3
Symmetry C1
Basis CC-pVTZ
RM062X Energy -381.723296221 Hartree
ZPE 0.099786 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -381.615803 Hartree
Enthalpy -381.614858 Hartree
Free Energy -381.656226 Hartree
Cv 25.724 cal/mol-K
Entropy 87.065 cal/mol-K
Dipole Moment 2.6799 Debye
Server chem344 (2214279)
CPU time 26920.3 sec

Geometry Sequence Energies

Step Energy  
0 -381.713726797  
1 -381.721091871  
2 -381.721365446  
3 -381.721457657  
4 -381.722084292  
5 -381.722011737  
6 -381.722190103  
7 -381.722356354  
8 -381.722458056  
9 -381.722543147  
10 -381.722650993  
11 -381.722728351  
12 -381.722780972  
13 -381.695257999  
14 -381.722798015  
15 -381.722643189  
16 -381.722930437  
17 -381.722960900  
18 -381.723011310  
19 -381.723031455  
20 -381.723043484  
21 -381.723055861  
22 -381.723064405  
23 -381.723078341  
24 -381.723090162  
25 -381.723118621  
26 -381.723138314  
27 -381.723171267  
28 -381.723214447  
29 -381.723260523  
30 -381.723276053  
31 -381.723280547  
32 -381.723292895  
33 -381.723294320  
34 -381.723295755  
35 -381.723296142  
36 -381.723296221  
37 -381.723296221  
38 -381.723296221  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.37181 0.17918429422
b 1.90520 0.06355063142
c 1.52594 0.05089987954

Partial Charges

Atom Symbol Charge
1 C -0.374510  
2 C 0.311998  
3 O -0.194848  
4 C 0.318671  
5 C -0.328505  
6 H 0.133332  
7 H 0.139518  
8 H 0.130810  
9 O -0.307808  
10 O -0.267102  
11 H 0.140773  
12 H 0.160779  
13 H 0.136893  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 44.8587 8.8117
2 A 98.2143 1.4219
3 A 127.1169 0.4132
4 A 201.1021 3.3779
5 A 250.7318 5.8181
6 A 368.6917 1.1218
7 A 433.6046 1.9623
8 A 548.4143 12.8437
9 A 581.5696 11.3500
10 A 613.8135 15.6543
11 A 665.8250 3.7818
12 A 807.2793 23.9996
13 A 972.9197 49.3083
14 A 1036.3904 10.9335
15 A 1040.8175 122.7913
16 A 1071.1353 12.1817
17 A 1077.5200 5.0794
18 A 1199.9180 621.2818
19 A 1273.1583 161.1498
20 A 1405.6606 98.0893
21 A 1407.0540 16.9964
22 A 1469.4487 20.8700
23 A 1473.1698 13.5878
24 A 1477.9590 8.4858
25 A 1486.5763 10.5123
26 A 1884.0394 318.5245
27 A 1924.1858 262.4975
28 A 3078.4791 0.0699
29 A 3087.5335 1.7955
30 A 3149.6221 0.5151
31 A 3162.4589 2.2039
32 A 3190.0058 3.8072
33 A 3191.6627 2.6050
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN