WebMO Job Summary

262181: C5H10 cis 2-pentene C1 (H2O, 95 C), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=368.0
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.60264651 Hartree
ZPE 0.135873 Hartree
Conditions 368.000K, 1.00000 atm
Internal Energy -196.457220 Hartree
Enthalpy -196.456055 Hartree
Free Energy -196.506205 Hartree
Cv 27.920 cal/mol-K
Entropy 85.516 cal/mol-K
Dipole Moment 0.3946 Debye
Server class (263126)
CPU time 1494 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.602640123  
1 -196.602646250  
2 -196.602646510  
3 -196.602646510  
4 -196.602646510  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.27705 0.37616189798
b 2.54870 0.08501548094
c 2.33212 0.07779114977

Partial Charges

Atom Symbol Charge
1 C -0.492619  
2 C -0.029105  
3 C -0.018682  
4 C -0.116095  
5 C -0.448150  
6 H 0.117323  
7 H 0.118479  
8 H 0.117903  
9 H 0.092078  
10 H 0.112133  
11 H 0.086718  
12 H 0.089030  
13 H 0.129142  
14 H 0.129094  
15 H 0.112750  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 56.7123 0.3073
2 A 137.2132 0.6826
3 A 214.8409 0.0344
4 A 262.1114 0.1084
5 A 300.7315 0.0370
6 A 474.4511 2.7599
7 A 572.1103 8.4287
8 A 714.0847 63.4249
9 A 794.5669 7.1676
10 A 860.4274 2.2528
11 A 930.4764 24.2507
12 A 1008.0971 1.8152
13 A 1021.1474 5.3356
14 A 1049.4037 0.0713
15 A 1064.6587 2.3935
16 A 1090.0747 8.0916
17 A 1169.5746 0.8389
18 A 1278.0459 0.1753
19 A 1297.9540 0.5600
20 A 1337.7623 6.8495
21 A 1399.8968 2.0230
22 A 1405.5898 2.2034
23 A 1439.6500 11.4061
24 A 1471.7325 8.3919
25 A 1473.1424 9.3388
26 A 1483.5823 3.9334
27 A 1487.0431 9.6007
28 A 1498.6691 13.9109
29 A 1709.4000 8.5219
30 A 2999.9390 43.9277
31 A 3013.5168 46.3257
32 A 3018.5749 49.1889
33 A 3049.1285 30.1181
34 A 3061.0087 4.1765
35 A 3082.2749 58.0766
36 A 3082.4853 62.8636
37 A 3098.4095 33.8312
38 A 3106.6684 17.6615
39 A 3126.0603 83.8883
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669