WebMO Job Summary

335214: 2-Pentanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -271.784149738 Hartree
ZPE 0.141445 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -271.635627 Hartree
Enthalpy -271.634683 Hartree
Free Energy -271.673947 Hartree
Cv 24.398 cal/mol-K
Entropy 82.640 cal/mol-K
Dipole Moment 2.6193 Debye
Server batch (342971)
CPU time 192.9 sec

Geometry Sequence Energies

Step Energy  
0 -271.775952055  
1 -271.783625287  
2 -271.784117914  
3 -271.784148502  
4 -271.784149738  
5 -271.784149738  
6 -271.784149738  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.33386 0.27798764704
b 1.77700 0.05927433972
c 1.51942 0.05068239575

Partial Charges

Atom Symbol Charge
1 C -0.528203  
2 C 0.452305  
3 C -0.348873  
4 C -0.239980  
5 C -0.446849  
6 H 0.147714  
7 H 0.139990  
8 H 0.139990  
9 H 0.150563  
10 H 0.150563  
11 H 0.153233  
12 H 0.153233  
13 O -0.435707  
14 H 0.179229  
15 H 0.166397  
16 H 0.166397  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -28.5976 0.4767
2 A" 83.4448 0.5445
3 A" 94.6877 0.0900
4 A' 172.9814 4.5582
5 A" 246.0711 0.0450
6 A' 339.9978 2.8546
7 A' 392.3041 1.1168
8 A" 474.6870 0.0670
9 A' 593.5572 12.0694
10 A" 731.3669 3.8290
11 A' 825.8010 0.9384
12 A" 843.5838 0.4633
13 A' 909.8395 9.7692
14 A' 969.3434 4.8520
15 A" 987.6199 1.1915
16 A' 1057.4336 0.1473
17 A' 1138.3490 0.1343
18 A" 1153.7478 1.2528
19 A' 1193.7674 73.7271
20 A" 1265.4619 0.0004
21 A" 1337.1696 0.1185
22 A' 1337.9545 13.5403
23 A' 1408.9498 16.9377
24 A' 1419.2142 41.1925
25 A' 1439.4828 1.2485
26 A' 1482.4170 2.6286
27 A' 1495.8982 16.5343
28 A" 1504.9251 10.4774
29 A' 1517.4158 2.5812
30 A" 1529.7561 5.7124
31 A' 1536.7617 4.2177
32 A' 1814.9745 129.9238
33 A' 3014.0707 14.0134
34 A" 3039.5210 9.8058
35 A' 3040.1569 28.4304
36 A' 3048.6904 6.3990
37 A' 3062.9799 20.0423
38 A" 3087.2253 0.4192
39 A" 3105.4041 7.2774
40 A" 3111.9863 70.5786
41 A' 3113.9733 40.8484
42 A' 3164.1572 11.5037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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