WebMO Job Summary

610488: C6H10O, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -309.816003806 Hartree
ZPE 0.147197 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.660629 Hartree
Enthalpy -309.659684 Hartree
Free Energy -309.701134 Hartree
Cv 29.596 cal/mol-K
Entropy 87.239 cal/mol-K
Dipole Moment 1.5308 Debye
Server default (2766611)
CPU time 2790.8 sec

Geometry Sequence Energies

Step Energy  
0 -309.383229389  
1 -309.728213682  
2 -309.776286152  
3 -309.785109977  
4 -309.804179981  
5 -309.806244314  
6 -309.810067944  
7 -309.812660154  
8 -309.812251904  
9 -309.815238253  
10 -309.815580977  
11 -309.815859377  
12 -309.815926721  
13 -309.815934560  
14 -309.815937553  
15 -309.815942041  
16 -309.815949045  
17 -309.815958417  
18 -309.815966646  
19 -309.815981505  
20 -309.816002918  
21 -309.816003806  
22 -309.816003806  
23 -309.816003806  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.38688 0.11297415627
b 2.07424 0.06918919888
c 1.50942 0.05034883166

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 96.4650 0.2335
2 A 115.0758 1.6037
3 A 142.3012 0.9927
4 A 186.7570 0.8484
5 A 272.1881 2.5533
6 A 339.3786 53.5752
7 A 383.4715 2.6544
8 A 397.6891 62.6205
9 A 506.2200 4.0176
10 A 549.4925 9.3845
11 A 598.8506 1.2506
12 A 689.6202 5.8194
13 A 836.4250 6.8046
14 A 935.4483 34.4886
15 A 938.3092 9.8352
16 A 952.6706 29.0843
17 A 985.9171 33.9915
18 A 1011.9948 18.0491
19 A 1032.5898 72.5415
20 A 1041.3535 13.9293
21 A 1049.5399 3.5894
22 A 1107.9092 16.2051
23 A 1165.4436 4.4589
24 A 1229.0484 1.0195
25 A 1265.3987 24.6919
26 A 1336.2421 1.5209
27 A 1346.8026 0.2197
28 A 1367.4735 5.7347
29 A 1418.1530 6.6864
30 A 1433.9008 54.6374
31 A 1471.9106 8.3636
32 A 1479.0823 4.5488
33 A 1508.4258 8.4379
34 A 1727.3413 4.0078
35 A 1732.8365 11.2727
36 A 3008.1662 21.8610
37 A 3049.7040 10.3097
38 A 3059.1445 34.0262
39 A 3138.6149 26.9349
40 A 3153.3249 15.8063
41 A 3169.4582 6.4827
42 A 3170.8889 6.1766
43 A 3244.5381 25.6227
44 A 3245.9793 9.4801
45 A 3720.2784 10.6755
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME