WebMO Job Summary

105286: C5H8O cyclopentanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H8O
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -270.65884691 Hartree
ZPE 0.120736 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -270.532539 Hartree
Enthalpy -270.531595 Hartree
Free Energy -270.566551 Hartree
Cv 20.684 cal/mol-K
Entropy 73.572 cal/mol-K
Dipole Moment 3.2672 Debye
Server class (106042)
CPU time 773.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -270.655186482  
1 -270.658750435  
2 -270.658835181  
3 -270.658846910  
4 -270.658846910  
5 -270.658846910  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.62376 0.22094485112
b 3.34564 0.11159853795
c 2.39870 0.08001201952

Partial Charges

Atom Symbol Charge
1 C -0.218405  
2 C 0.309051  
3 C -0.218405  
4 C -0.182428  
5 C -0.182428  
6 H 0.104297  
7 H 0.105915  
8 H 0.105915  
9 H 0.104297  
10 H 0.127833  
11 H 0.129696  
12 O -0.442866  
13 H 0.129696  
14 H 0.127833  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B 95.6138 5.3811
2 A 228.8676 0.1341
3 B 451.2676 3.2665
4 B 471.2053 4.7028
5 A 569.3729 5.4123
6 B 589.3632 2.5417
7 A 706.4278 1.5008
8 A 808.2837 2.3293
9 B 841.5214 10.2359
10 A 891.7424 0.3192
11 B 925.0024 1.0121
12 A 965.4476 0.0840
13 B 965.7625 9.1201
14 A 1028.0753 0.5584
15 B 1149.2896 71.6769
16 B 1169.7628 2.4583
17 A 1173.8111 0.6097
18 A 1221.8100 0.0926
19 B 1255.4609 1.2047
20 B 1298.5844 4.8603
21 A 1307.4745 1.2835
22 A 1341.6033 0.2377
23 B 1345.1382 2.1810
24 B 1450.6809 21.6646
25 A 1451.6665 0.0128
26 B 1498.9751 4.8581
27 A 1511.9902 2.0198
28 A 1801.6340 270.6190
29 A 3021.9424 1.0869
30 B 3022.2206 5.1778
31 A 3029.0806 24.4861
32 B 3035.9899 41.2872
33 A 3085.2113 24.7522
34 B 3089.4038 31.1987
35 A 3098.3858 5.7162
36 B 3099.0821 23.7899
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.