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	-197.771131145 Hartree
ZPE	0.161116 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-197.603029 Hartree
Enthalpy	-197.602084 Hartree
Free Energy	-197.639905 Hartree
Cv	24.882 cal/mol-K
Entropy	79.601 cal/mol-K
Dipole Moment	0.0606 Debye
Server	batch (527905)
CPU time	1073.9 sec

Step	Energy
0	-197.770243537
1	-197.770845779
2	-197.771087379
3	-197.771127268
4	-197.771130905
5	-197.771131145
6	-197.771131145
7	-197.771131145
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.25546	0.24201609501
b	3.32310	0.11084668448
c	2.53990	0.08472194454

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	96.1504	0.0017
2	A	218.4373	0.0357
3	A	228.0967	0.0117
4	A	263.0923	0.0161
5	A	267.6631	0.0046
6	A	365.8662	0.0010
7	A	415.6091	0.1895
8	A	456.9725	0.2272
9	A	770.1923	1.8424
10	A	805.7356	0.6745
11	A	922.6812	0.4485
12	A	938.8445	0.9516
13	A	974.0253	0.1289
14	A	995.1177	3.8814
15	A	1035.4500	2.4017
16	A	1054.4244	0.2265
17	A	1180.2986	2.5622
18	A	1206.9403	1.7931
19	A	1218.5049	0.1821
20	A	1313.6124	1.6915
21	A	1343.9365	4.7221
22	A	1387.2400	3.1298
23	A	1404.7940	0.1195
24	A	1429.5018	4.0253
25	A	1441.1814	2.6862
26	A	1448.9175	3.2113
27	A	1511.1031	0.1762
28	A	1519.0203	0.1622
29	A	1526.1684	1.0375
30	A	1530.7313	9.9695
31	A	1535.4133	1.9491
32	A	1538.5987	8.2414
33	A	1544.1751	3.2227
34	A	3000.6519	12.1837
35	A	3018.6187	32.6870
36	A	3034.0079	30.7979
37	A	3039.8558	36.6615
38	A	3044.0042	19.1098
39	A	3052.3120	25.6582
40	A	3096.0267	5.4193
41	A	3101.9194	44.6734
42	A	3106.3974	65.1982
43	A	3106.8363	36.3247
44	A	3112.1377	66.4864
45	A	3120.2758	38.9008
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND