WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-197.770394392 Hartree
ZPE	0.161607 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-197.601787 Hartree
Enthalpy	-197.600843 Hartree
Free Energy	-197.639130 Hartree
Cv	24.245 cal/mol-K
Entropy	80.582 cal/mol-K
Dipole Moment	0.0458 Debye
Server	batch (740886)
CPU time	1139.6 sec

Step	Energy
0	-197.764099860
1	-197.768767139
2	-197.769470176
3	-197.770303420
4	-197.770391898
5	-197.770394239
6	-197.770394392
7	-197.770394392
8	-197.770394392
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.72637	0.39114959990
b	2.25048	0.07506793250
c	2.08393	0.06951242249

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	82.9980	0.0093
2	A	126.1656	0.0211
3	A	211.1860	0.0171
4	A	246.3177	0.0081
5	A	288.7974	0.0707
6	A	329.3332	0.0691
7	A	470.2619	0.2366
8	A	742.6437	3.4976
9	A	775.4007	1.3964
10	A	850.7777	0.5807
11	A	878.5825	1.3733
12	A	923.0837	2.6788
13	A	1010.4549	0.6889
14	A	1037.3734	0.7065
15	A	1044.9354	0.1071
16	A	1091.7262	0.1711
17	A	1169.2850	1.7165
18	A	1207.7372	0.4136
19	A	1282.8127	1.0922
20	A	1310.7013	0.3319
21	A	1345.4129	0.1798
22	A	1355.2540	3.8129
23	A	1397.2759	5.5616
24	A	1420.3118	0.0623
25	A	1439.7331	0.6504
26	A	1443.9989	4.6223
27	A	1512.7569	0.5350
28	A	1518.2092	0.6611
29	A	1524.6906	1.3009
30	A	1529.6836	6.6793
31	A	1532.4151	3.0054
32	A	1537.9796	2.7782
33	A	1541.4381	5.3001
34	A	3012.7294	12.7466
35	A	3023.7866	18.1893
36	A	3027.6654	38.8718
37	A	3040.2293	39.0109
38	A	3042.5873	30.8222
39	A	3045.6506	8.8734
40	A	3058.3548	30.9075
41	A	3069.9948	50.2700
42	A	3105.2890	56.8423
43	A	3106.2625	59.9598
44	A	3109.7620	36.6877
45	A	3115.2532	58.9359
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE