WebMO Job Summary

124485: C5H10 D5H planar, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10
Symmetry D5H
Basis 6-31G(d)
RB3LYP Energy -196.549825742 Hartree
ZPE 0.141459 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.404617 Hartree
Enthalpy -196.403673 Hartree
Free Energy -196.433000 Hartree
Cv 14.395 cal/mol-K
Entropy 61.723 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (126924)
CPU time 115.6 sec

Geometry Sequence Energies

Step Energy  
0 -196.542489959  
1 -196.549777734  
2 -196.549825742  
3 -196.549825742  
4 -196.549825742  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.32683 0.21104033244
b 6.32683 0.21104033244
c 3.50261 0.11683449355

Partial Charges

Atom Symbol Charge
1 C -0.274226  
2 C -0.274226  
3 C -0.274226  
4 C -0.274226  
5 C -0.274226  
6 H 0.137113  
7 H 0.137113  
8 H 0.137113  
9 H 0.137113  
10 H 0.137113  
11 H 0.137113  
12 H 0.137113  
13 H 0.137113  
14 H 0.137113  
15 H 0.137113  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E2" -200.9781 0.0000
2 E2" -200.9777 0.0000
3 E2' 690.3021 0.0000
4 E2' 690.3050 0.0000
5 A2" 738.3595 3.4827
6 E1" 776.2572 0.0000
7 E1" 776.2576 0.0000
8 A1' 864.7454 0.0000
9 E1' 924.9736 1.1322
10 E1' 924.9738 1.1330
11 E2" 1023.1197 0.0000
12 E2" 1023.1208 0.0000
13 E2' 1083.9319 0.0000
14 E2' 1083.9320 0.0000
15 E2" 1231.1423 0.0000
16 E2" 1231.1424 0.0000
17 A1" 1290.2870 0.0000
18 E2' 1293.8808 0.0000
19 E2' 1293.8812 0.0000
20 E1" 1297.5551 0.0000
21 E1" 1297.5555 0.0000
22 A2' 1329.6297 0.0000
23 E1' 1374.0552 0.4826
24 E1' 1374.0558 0.4827
25 E2' 1520.1711 0.0000
26 E2' 1520.1725 0.0000
27 E1' 1538.5990 0.7555
28 E1' 1538.6001 0.7547
29 A1' 1563.4155 0.0000
30 E2' 3054.4300 0.0000
31 E2' 3054.4315 0.0000
32 E1' 3064.9929 113.3932
33 E1' 3064.9935 113.3974
34 E2" 3076.0890 0.0000
35 E2" 3076.0900 0.0000
36 A1' 3080.1355 0.0000
37 E1" 3103.1797 0.0000
38 E1" 3103.1804 0.0000
39 A2" 3121.1928 140.3260
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

If your ship doesn't come in, swim out to it! -- Jonathan Winters