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	-197.77113115 Hartree
ZPE	0.161116 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-197.603028 Hartree
Enthalpy	-197.602084 Hartree
Free Energy	-197.639904 Hartree
Cv	24.881 cal/mol-K
Entropy	79.600 cal/mol-K
Dipole Moment	0.0606 Debye
Server	batch (527903)
CPU time	629.6 sec

Step	Energy
0	-197.771131150
1	-197.771131150
2	-197.771131150
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.25566	0.24202276630
b	3.32308	0.11084601735
c	2.53984	0.08471994315

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	96.2045	0.0017
2	A	218.4874	0.0358
3	A	228.0695	0.0117
4	A	263.0967	0.0162
5	A	267.6256	0.0045
6	A	365.8790	0.0011
7	A	415.6274	0.1893
8	A	456.9528	0.2270
9	A	770.2004	1.8416
10	A	805.7355	0.6741
11	A	922.7014	0.4471
12	A	938.8423	0.9528
13	A	974.0423	0.1295
14	A	995.1292	3.8775
15	A	1035.5014	2.4044
16	A	1054.4853	0.2253
17	A	1180.3240	2.5590
18	A	1206.9458	1.7922
19	A	1218.5158	0.1819
20	A	1313.6558	1.6945
21	A	1343.9486	4.7235
22	A	1387.2328	3.1281
23	A	1404.8208	0.1188
24	A	1429.5092	4.0275
25	A	1441.1773	2.6803
26	A	1448.9166	3.2135
27	A	1511.1011	0.1768
28	A	1519.0219	0.1637
29	A	1526.1715	1.0388
30	A	1530.7352	9.9723
31	A	1535.4093	1.9470
32	A	1538.5908	8.2314
33	A	1544.1705	3.2286
34	A	3000.8059	12.1029
35	A	3018.5896	32.7559
36	A	3034.0035	30.7845
37	A	3039.8440	36.6417
38	A	3043.9925	19.0936
39	A	3052.2534	25.7148
40	A	3096.0236	5.3643
41	A	3101.9172	44.5623
42	A	3106.3896	64.6463
43	A	3106.7839	37.2582
44	A	3112.1329	66.3047
45	A	3120.2662	38.8696
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY