WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method	B3LYP
Stoichiometry	C5H9N
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-250.75145001 Hartree
ZPE	0.129070 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-250.614982 Hartree
Enthalpy	-250.614038 Hartree
Free Energy	-250.652672 Hartree
Cv	26.682 cal/mol-K
Entropy	81.311 cal/mol-K
Dipole Moment	5.2476 Debye
Server	class (270231)
CPU time	1663.8 sec

Step	Energy (au)
0	-250.751449881
1	-250.751450010
2	-250.751450010
3	-250.751450010
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.50745	0.15035234809
b	2.92428	0.09754348123
c	2.92415	0.09753914490

Atom	Symbol	Charge
1	C	0.004907
2	C	-0.387537
3	H	0.141908
4	H	0.141908
5	H	0.141726
6	C	-0.387264
7	H	0.141859
8	H	0.141634
9	H	0.141911
10	C	-0.387264
11	H	0.141859
12	H	0.141911
13	H	0.141634
14	N	0.181504
15	C	-0.300695

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	173.0767	4.3748
2	A	174.4453	4.3865
3	A	216.2710	0.0010
4	A	273.8590	0.0815
5	A	274.1893	0.0858
6	A	355.3081	0.0503
7	A	356.3011	0.0300
8	A	397.3299	1.6559
9	A	516.7391	4.2550
10	A	516.8070	4.3418
11	A	689.4107	11.0638
12	A	849.7400	8.8078
13	A	933.0573	0.2217
14	A	933.4816	0.2037
15	A	980.9595	0.0000
16	A	1061.2101	1.5859
17	A	1061.2985	1.6272
18	A	1222.7404	83.0781
19	A	1247.3697	22.9001
20	A	1248.0184	22.8666
21	A	1403.8044	11.4398
22	A	1403.8588	11.6321
23	A	1431.9237	1.8305
24	A	1471.9053	0.0228
25	A	1480.5591	0.0492
26	A	1480.5911	0.0545
27	A	1492.4747	12.4388
28	A	1492.6204	12.3107
29	A	1510.5268	15.4761
30	A	2214.2483	158.2967
31	A	3037.0337	27.3251
32	A	3038.6487	28.2781
33	A	3044.5611	8.4980
34	A	3108.7060	0.0363
35	A	3109.6360	1.5231
36	A	3110.4269	3.7721
37	A	3112.8800	49.0940
38	A	3112.9289	51.9851
39	A	3116.1767	64.7529
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Everywhere is walking distance if you have the time. -- Steven Wright