WebMO Job Summary

124483: C5H10 C2 half-chair, 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 C2
Basis 6-31G(d)
RB3LYP Energy -196.557079177 Hartree
ZPE 0.141375 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.411421 Hartree
Enthalpy -196.410476 Hartree
Free Energy -196.442147 Hartree
Cv 16.417 cal/mol-K
Entropy 66.656 cal/mol-K
Dipole Moment 0.0062 Debye
Server batch (126922)
CPU time 247.2 sec

Geometry Sequence Energies

Step Energy  
0 -196.554015610  
1 -196.557014018  
2 -196.557073785  
3 -196.557079177  
4 -196.557079177  
5 -196.557079177  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.46040 0.21549574806
b 6.45344 0.21526358745
c 3.72463 0.12424028359

Partial Charges

Atom Symbol Charge
1 C -0.263611  
2 C -0.266690  
3 C -0.268588  
4 C -0.266690  
5 C -0.263611  
6 H 0.130926  
7 H 0.131693  
8 H 0.132954  
9 H 0.133855  
10 H 0.135167  
11 H 0.135167  
12 H 0.133855  
13 H 0.132954  
14 H 0.130926  
15 H 0.131693  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B -23.9983 0.0023
2 A 266.9342 0.0020
3 B 552.8183 1.2284
4 A 619.2232 0.1701
5 B 773.9759 0.8880
6 A 828.2323 0.1833
7 B 875.6833 0.4905
8 A 889.0934 0.3630
9 B 907.9318 1.3747
10 A 914.8474 1.3932
11 B 979.0415 0.9487
12 A 1012.3687 0.4163
13 A 1046.6240 0.0014
14 B 1059.8333 0.0170
15 A 1191.8560 0.0112
16 B 1219.8848 0.2955
17 B 1241.8954 0.6205
18 A 1251.2990 0.2081
19 A 1295.2049 0.8865
20 B 1321.3174 0.0005
21 B 1340.3896 0.4505
22 A 1361.2970 0.0390
23 B 1368.6341 0.8615
24 A 1370.6250 0.7868
25 A 1515.7838 0.0540
26 B 1521.9158 2.9092
27 A 1526.3070 0.9465
28 B 1527.6135 2.5500
29 A 1553.2537 0.0274
30 A 3035.5581 20.1842
31 B 3040.4751 38.8486
32 A 3048.0399 0.0014
33 B 3048.6749 51.8482
34 A 3064.9108 53.9124
35 B 3083.2210 37.1721
36 A 3093.2594 14.9966
37 B 3097.1406 32.0395
38 A 3098.4182 21.2664
39 B 3113.0411 113.6899
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13