WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H9(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-157.554210861 Hartree
ZPE	0.117032 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-157.431587 Hartree
Enthalpy	-157.430643 Hartree
Free Energy	-157.465648 Hartree
Cv	18.533 cal/mol-K
Entropy	73.675 cal/mol-K
Dipole Moment	0.0221 Debye
Server	batch (390304)
CPU time	155 sec

Step	Energy
0	-157.554210861
1	-157.554210861
2	-157.554210861
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.25065	0.27521206020
b	8.23385	0.27465167252
c	4.45125	0.14847771788

Atom	Symbol	Charge
1	C	-0.550231
2	C	0.320477
3	C	-0.550271
4	H	0.265984
5	H	0.240029
6	H	0.270686
7	C	-0.549976
8	H	0.240260
9	H	0.271146
10	H	0.264732
11	H	0.241187
12	H	0.262726
13	H	0.273251

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-16.6098	0.7652
2	A	47.1717	0.6532
3	A	173.0514	16.6884
4	A	403.8932	0.1747
5	A	406.4516	0.2235
6	A	453.1719	0.8004
7	A	781.9182	1.0572
8	A	807.5948	3.0412
9	A	823.5293	1.8361
10	A	990.0588	26.1262
11	A	993.1988	24.0115
12	A	1003.5015	3.2809
13	A	1131.8489	31.0085
14	A	1312.0676	133.0667
15	A	1314.9378	118.0342
16	A	1362.5298	0.4278
17	A	1374.1110	81.5806
18	A	1376.4139	81.2619
19	A	1441.1475	0.4239
20	A	1445.7071	0.6260
21	A	1467.9122	48.7384
22	A	1514.3915	5.4177
23	A	1515.6165	11.1805
24	A	1519.4207	19.0038
25	A	2983.5618	80.9946
26	A	2995.1201	72.2404
27	A	3006.4493	18.3345
28	A	3051.1251	15.6204
29	A	3056.7986	19.5237
30	A	3069.0228	12.5956
31	A	3181.6142	3.2119
32	A	3183.5941	2.2095
33	A	3184.1877	5.7665
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner