WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry	C5H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-197.766842818 Hartree
ZPE	0.161126 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-197.599577 Hartree
Enthalpy	-197.598633 Hartree
Free Energy	-197.634568 Hartree
Cv	22.779 cal/mol-K
Entropy	75.631 cal/mol-K
Dipole Moment	0.0476 Debye
Server	batch (527906)
CPU time	1164.6 sec

Step	Energy
0	-197.766340397
1	-197.766796658
2	-197.766842649
3	-197.766814709
4	-197.766843836
5	-197.766842724
6	-197.766842818
7	-197.766842818
8	-197.766842818
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.88322	0.22959950513
b	3.21020	0.10708074584
c	2.52997	0.08439071539

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-104.6464	0.0084
2	A	243.3641	0.0014
3	A	254.5959	0.0023
4	A	260.4576	0.0560
5	A	303.5052	0.0230
6	A	364.7778	0.0240
7	A	384.2084	0.0401
8	A	475.8160	0.1578
9	A	779.7994	2.3377
10	A	790.2722	0.2575
11	A	929.2093	0.6996
12	A	935.9690	0.4693
13	A	974.4218	0.1266
14	A	1029.5701	3.8934
15	A	1044.2044	0.7059
16	A	1050.4769	0.4005
17	A	1191.3961	0.2434
18	A	1200.8530	0.5625
19	A	1209.1777	2.7813
20	A	1313.8808	0.1034
21	A	1344.3831	4.9993
22	A	1383.0260	4.3180
23	A	1405.7269	0.0675
24	A	1428.6102	3.9069
25	A	1439.8793	1.4237
26	A	1448.7913	1.6400
27	A	1518.2328	0.1210
28	A	1522.8174	0.8548
29	A	1524.5539	1.2082
30	A	1530.6903	6.7505
31	A	1534.8648	7.3977
32	A	1536.6422	7.1773
33	A	1542.6334	0.2692
34	A	3010.3950	12.5984
35	A	3030.6808	17.6557
36	A	3031.7163	31.6315
37	A	3038.7728	64.6509
38	A	3039.1041	2.8839
39	A	3060.4161	15.7069
40	A	3095.3265	6.9754
41	A	3101.4151	57.3340
42	A	3101.6675	0.6547
43	A	3105.4785	73.4728
44	A	3106.1333	35.7984
45	A	3108.1413	89.4579
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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