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	-197.76968689 Hartree
ZPE	0.161281 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-197.601453 Hartree
Enthalpy	-197.600508 Hartree
Free Energy	-197.638236 Hartree
Cv	24.817 cal/mol-K
Entropy	79.405 cal/mol-K
Dipole Moment	0.0861 Debye
Server	batch (527908)
CPU time	1072.2 sec

Step	Energy
0	-197.768945178
1	-197.769510803
2	-197.769662490
3	-197.769685012
4	-197.769686692
5	-197.769686890
6	-197.769686890
7	-197.769686890
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.01474	0.20063013060
b	3.68329	0.12286132962
c	2.98579	0.09959523398

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	94.2259	0.0133
2	A	212.3206	0.0022
3	A	253.0649	0.1069
4	A	259.0553	0.0008
5	A	270.5432	0.1075
6	A	370.8507	0.0593
7	A	373.7020	0.0408
8	A	535.6202	1.5407
9	A	759.4885	0.3261
10	A	789.5680	2.5949
11	A	913.4033	0.3039
12	A	938.5636	0.3575
13	A	975.3433	0.0804
14	A	1007.2913	0.4157
15	A	1024.9027	0.7076
16	A	1048.2300	3.3055
17	A	1169.3649	6.1122
18	A	1200.9445	0.5540
19	A	1219.0359	0.7934
20	A	1318.0153	0.0003
21	A	1363.0152	0.7724
22	A	1389.8276	2.8789
23	A	1400.5844	4.6064
24	A	1430.0204	5.4149
25	A	1443.6831	7.0545
26	A	1450.7610	4.0481
27	A	1513.7833	0.5599
28	A	1517.5273	0.1688
29	A	1522.2389	3.7819
30	A	1538.1654	6.7013
31	A	1539.0724	7.7778
32	A	1539.8835	1.6425
33	A	1542.0532	2.5495
34	A	3006.2262	15.5085
35	A	3027.1477	60.1534
36	A	3037.5554	35.3389
37	A	3042.3023	8.3718
38	A	3051.1095	15.6852
39	A	3054.6695	25.7658
40	A	3101.9039	3.6767
41	A	3103.8021	33.2676
42	A	3105.4014	28.6017
43	A	3107.4641	98.2064
44	A	3113.7426	53.2903
45	A	3118.6543	39.8891
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY