WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H9Cl
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-618.057081979 Hartree
ZPE	0.123998 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-617.926508 Hartree
Enthalpy	-617.925564 Hartree
Free Energy	-617.963363 Hartree
Cv	22.835 cal/mol-K
Entropy	79.554 cal/mol-K
Dipole Moment	2.3260 Debye
Server	batch (294552)
CPU time	435.9 sec

Step	Energy
0	-618.051202078
1	-618.055787494
2	-618.056853660
3	-618.057036326
4	-618.057073788
5	-618.057081627
6	-618.057081979
7	-618.057081979
8	-618.057081979
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.52509	0.15094075515
b	3.06188	0.10213332318
c	1.97475	0.06587056970

Atom	Symbol	Charge
1	C	-0.186659
2	C	-0.242915
3	C	-0.447634
4	H	0.147167
5	H	0.142975
6	H	0.172682
7	H	0.155028
8	H	0.143376
9	C	-0.434332
10	H	0.168765
11	H	0.152216
12	H	0.165749
13	H	0.180800
14	Cl	-0.117218

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	114.8779	0.2215
2	A	215.9053	1.2692
3	A	233.4004	0.0736
4	A	252.8630	0.1965
5	A	325.5049	1.5493
6	A	387.6380	3.1293
7	A	460.1006	1.5379
8	A	601.4057	29.6069
9	A	805.1237	12.5516
10	A	853.9307	8.6491
11	A	980.8816	7.3691
12	A	1016.8821	8.9536
13	A	1041.1691	1.3160
14	A	1108.1604	3.8585
15	A	1136.2885	2.8683
16	A	1190.5772	7.8822
17	A	1280.1462	17.4198
18	A	1336.6659	13.0387
19	A	1344.4398	12.2783
20	A	1414.5133	0.2590
21	A	1440.0636	3.0119
22	A	1443.2929	5.2629
23	A	1503.7240	0.5365
24	A	1516.3312	6.0256
25	A	1526.2430	0.6210
26	A	1527.9616	8.6700
27	A	1537.0985	5.7536
28	A	3029.3036	20.1492
29	A	3052.6063	31.3954
30	A	3053.2594	14.9718
31	A	3074.9176	5.0185
32	A	3098.7680	8.7427
33	A	3116.4989	34.3678
34	A	3123.1504	31.1121
35	A	3138.6120	24.2739
36	A	3146.3710	21.2957
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912)