WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H12
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-197.771763623 Hartree
ZPE	0.161473 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-197.603229 Hartree
Enthalpy	-197.602285 Hartree
Free Energy	-197.639956 Hartree
Cv	24.316 cal/mol-K
Entropy	79.286 cal/mol-K
Dipole Moment	0.0546 Debye
Server	batch (740887)
CPU time	337.7 sec

Step	Energy
0	-197.767875656
1	-197.771338926
2	-197.771751703
3	-197.771763623
4	-197.771763623
5	-197.771763623
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	17.03093	0.56809067558
b	1.92226	0.06411969176
c	1.82483	0.06086977678

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A2	108.8732	0.0000
2	B1	112.5012	0.0044
3	A1	177.9032	0.0228
4	B1	246.3311	0.0020
5	A2	253.3999	0.0000
6	B2	396.3330	0.0032
7	A1	397.4492	0.0028
8	B1	739.4461	3.9888
9	A2	772.3124	0.0000
10	B1	874.6698	1.3860
11	A1	881.4374	1.0531
12	B2	933.9785	2.0703
13	A2	1003.6492	0.0000
14	B2	1049.3154	1.5778
15	A1	1052.6558	0.4324
16	B2	1082.8094	1.0168
17	A1	1173.5723	1.0336
18	B1	1223.3752	0.0951
19	A2	1283.0732	0.0000
20	B2	1308.0548	6.2794
21	B1	1341.0597	0.5800
22	A2	1346.8400	0.0000
23	A1	1388.7349	0.1395
24	B2	1424.5294	2.0887
25	B2	1439.7827	0.2954
26	A1	1442.6645	1.9580
27	A1	1515.1214	0.0035
28	B2	1517.2844	0.7406
29	A1	1527.1537	0.3077
30	B1	1529.5439	11.5830
31	A2	1530.3417	0.0000
32	B2	1537.0009	1.1686
33	A1	1544.0760	3.9972
34	A1	3010.7900	6.7448
35	B2	3020.9204	0.0665
36	A1	3028.7980	81.4082
37	B1	3033.1348	0.2739
38	B2	3040.0398	44.9921
39	A1	3041.2270	31.1022
40	A2	3050.6025	0.0000
41	B1	3067.9148	55.0848
42	A2	3104.4875	0.0000
43	B1	3106.1297	130.6904
44	B2	3109.4718	33.7836
45	A1	3109.7741	55.0002
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE