WebMO Job Summary

610659: 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 -309.820482163 Hartree
ZPE 0.147293 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.664803 Hartree
Enthalpy -309.663859 Hartree
Free Energy -309.705945 Hartree
Cv 29.573 cal/mol-K
Entropy 88.576 cal/mol-K
Dipole Moment 1.6681 Debye
Server default (2770063)
CPU time 1949.8 sec

Geometry Sequence Energies

Step Energy  
0 -309.364983698  
1 -309.733799496  
2 -309.803377967  
3 -309.803787104  
4 -309.800598228  
5 -309.815843450  
6 -309.818633122  
7 -309.820244943  
8 -309.820447158  
9 -309.820465269  
10 -309.820469840  
11 -309.820474220  
12 -309.820479608  
13 -309.820481065  
14 -309.820482163  
15 -309.820482163  
16 -309.820482163  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.09175 0.13648608865
b 1.55133 0.05174679878
c 1.29632 0.04324058079

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 94.3551 0.4557
2 A 121.8230 14.5139
3 A 134.5121 2.5661
4 A 188.6772 52.3615
5 A 216.0563 8.7161
6 A 250.8760 18.1278
7 A 311.3257 34.7592
8 A 378.9309 4.4007
9 A 536.0994 0.6454
10 A 547.9406 6.5412
11 A 633.7876 7.2697
12 A 785.0466 2.2573
13 A 824.9068 0.2402
14 A 918.0748 0.5231
15 A 934.4917 45.0054
16 A 957.8745 2.1609
17 A 962.8259 29.1490
18 A 1009.9012 5.6581
19 A 1044.1078 10.7109
20 A 1063.5487 7.1942
21 A 1130.6438 2.2560
22 A 1174.8667 113.3965
23 A 1210.0448 43.6954
24 A 1232.4460 80.5545
25 A 1287.7236 28.0795
26 A 1345.8267 0.5160
27 A 1370.4676 24.0843
28 A 1388.4824 33.0192
29 A 1405.0691 14.2246
30 A 1414.1018 3.3458
31 A 1473.3657 0.9329
32 A 1504.2181 7.4209
33 A 1517.9787 3.5690
34 A 1733.2247 10.5442
35 A 1783.0584 52.6335
36 A 3008.6828 26.2501
37 A 3010.9638 17.3340
38 A 3032.2555 45.2643
39 A 3036.1288 46.7992
40 A 3132.4593 29.9677
41 A 3162.8063 16.1503
42 A 3167.2123 6.8642
43 A 3183.3113 19.0180
44 A 3243.7080 18.3054
45 A 3790.1277 56.0546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND."