WebMO Job Summary

390493: C3H6O acetone C2v, 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 C3H6O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -193.222850263 Hartree
ZPE 0.083118 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -193.134275 Hartree
Enthalpy -193.133331 Hartree
Free Energy -193.168097 Hartree
Cv 16.857 cal/mol-K
Entropy 73.172 cal/mol-K
Dipole Moment 3.1051 Debye
Server class (392071)
CPU time 405.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -193.216094248  
1 -193.222538956  
2 -193.222832805  
3 -193.222849575  
4 -193.222850263  
5 -193.222850263  
6 -193.222850263  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.18878 0.33986111819
b 8.50107 0.28356517228
c 4.91472 0.16393741300

Partial Charges

Atom Symbol Charge
1 C -0.392120  
2 C 0.413527  
3 C -0.392120  
4 H 0.142812  
5 H 0.129074  
6 H 0.129074  
7 O -0.431209  
8 H 0.142812  
9 H 0.129074  
10 H 0.129074  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 23.0268 0.0000
2 B1 133.2549 0.0980
3 A1 381.4864 1.7632
4 B1 490.9773 0.5119
5 B2 535.1127 13.3499
6 A1 781.2183 1.8928
7 B2 886.4600 9.3656
8 A2 887.8414 0.0000
9 A1 1084.3015 0.0000
10 B1 1120.4155 2.5782
11 B2 1234.0122 73.4301
12 A1 1387.8315 19.7223
13 B2 1388.1344 55.7627
14 B2 1460.2897 0.4942
15 A2 1465.5987 0.0000
16 A1 1470.6035 32.4867
17 B1 1488.1409 21.6089
18 A1 1779.3846 199.6447
19 B2 3023.5321 1.2589
20 A1 3030.7223 7.2189
21 A2 3075.5190 0.0000
22 B1 3082.9822 17.7955
23 B2 3136.4125 11.5702
24 A1 3137.4649 6.4551
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1