WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C5H11Cl
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-657.463556299 Hartree
ZPE	0.150218 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-657.305407 Hartree
Enthalpy	-657.304463 Hartree
Free Energy	-657.344940 Hartree
Cv	29.014 cal/mol-K
Entropy	85.190 cal/mol-K
Dipole Moment	2.4222 Debye
Server	batch (686211)
CPU time	6031.9 sec

Step	Energy
0	-657.458654210
1	-657.463172940
2	-657.463469697
3	-657.463543479
4	-657.463554602
5	-657.463556125
6	-657.463556299
7	-657.463556299
8	-657.463556299
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.99833	0.10001352336
b	2.35796	0.07865307939
c	1.89420	0.06318371091

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	109.0644	0.2964
2	A	204.8269	0.7488
3	A	236.4618	0.1246
4	A	255.9443	0.0532
5	A	286.7032	0.0274
6	A	298.1212	0.7106
7	A	326.5869	0.6784
8	A	364.6771	5.8445
9	A	397.1146	0.4206
10	A	488.2713	0.6624
11	A	540.3299	30.7616
12	A	768.2559	6.3768
13	A	797.3334	14.4457
14	A	919.8835	4.4372
15	A	943.9746	0.1769
16	A	1012.7963	1.0659
17	A	1016.0441	3.4190
18	A	1075.6087	1.3325
19	A	1078.8292	3.8814
20	A	1169.8043	43.7665
21	A	1213.4127	8.4740
22	A	1250.2322	5.8014
23	A	1320.6597	6.7244
24	A	1379.2894	0.7791
25	A	1406.8724	10.8297
26	A	1416.5485	7.4553
27	A	1425.5404	6.4872
28	A	1471.9142	0.0715
29	A	1484.0608	1.5908
30	A	1488.5716	4.1439
31	A	1495.9215	6.0128
32	A	1502.0227	11.0654
33	A	1508.3650	10.0323
34	A	1514.8262	1.0357
35	A	3003.6221	18.0123
36	A	3022.8828	10.1972
37	A	3029.5737	37.6513
38	A	3035.9667	23.0190
39	A	3055.0810	8.1551
40	A	3089.8772	5.5677
41	A	3091.5991	31.0473
42	A	3095.9399	24.6802
43	A	3105.7120	22.3756
44	A	3114.7629	19.3887
45	A	3124.1331	15.5644
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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