WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll,tight) SCRF=(PCM,Solvent=Methanol) Geom=Connectivity FREQ int=grid=ultrafine
Stoichiometry	C8H18BrO(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2962.70035597 Hartree
ZPE	0.243505 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2962.442280 Hartree
Enthalpy	-2962.441336 Hartree
Free Energy	-2962.500460 Hartree
Cv	48.724 cal/mol-K
Entropy	124.437 cal/mol-K
Dipole Moment	4.1637 Debye
Server	batch (535468)
CPU time	21578.3 sec

Step	Energy
0	-2962.70032089
1	-2962.70035200
2	-2962.70035590
3	-2962.70035596
4	-2962.70035597
5	-2962.70035597
6	-2962.70035597
7	-2962.70035597
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.85261	0.02844000832
b	0.39223	0.01308338451
c	0.28189	0.00940283828

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-414.2638	3339.0297
2	A	41.8084	1.8423
3	A	63.4720	4.3465
4	A	68.4371	4.5685
5	A	69.0911	3.8121
6	A	92.7487	6.1853
7	A	104.1306	15.8857
8	A	133.9873	7.3678
9	A	140.4969	5.0723
10	A	165.1139	9.7494
11	A	179.1296	2.8186
12	A	204.0088	8.2017
13	A	223.8547	3.7001
14	A	249.0301	1.0935
15	A	255.8780	2.3082
16	A	281.3056	1.5949
17	A	327.3995	2.5089
18	A	426.4942	19.0079
19	A	472.6759	6.0497
20	A	505.6240	2.1705
21	A	748.8224	10.8815
22	A	796.0049	15.0467
23	A	882.9365	140.2431
24	A	894.7128	36.0510
25	A	933.0720	100.1478
26	A	952.1181	150.8764
27	A	980.6976	82.0038
28	A	1001.9636	490.8843
29	A	1029.6337	579.6579
30	A	1061.1116	434.1961
31	A	1068.7962	58.1435
32	A	1082.5149	18.6690
33	A	1086.5566	1.7874
34	A	1141.2113	53.1414
35	A	1159.6166	91.0055
36	A	1204.6443	2.6065
37	A	1205.4059	31.3846
38	A	1221.2555	170.9667
39	A	1244.8640	68.7219
40	A	1273.1636	9.7005
41	A	1314.4139	139.5413
42	A	1333.9081	347.9069
43	A	1338.1767	593.8000
44	A	1340.8866	166.3724
45	A	1368.4067	68.7151
46	A	1390.6621	119.5722
47	A	1419.0404	20.7671
48	A	1426.0541	10.7567
49	A	1431.9473	0.5417
50	A	1483.1809	34.6819
51	A	1498.2679	13.0870
52	A	1504.4048	5.9982
53	A	1506.2097	0.0452
54	A	1509.6766	2.4294
55	A	1511.0270	0.6358
56	A	1519.5083	6.4280
57	A	1524.1186	129.4543
58	A	1527.0923	9.3891
59	A	1540.6861	6.6478
60	A	1561.6884	55.1710
61	A	1621.4586	581.4184
62	A	2744.4605	371.7572
63	A	2778.9599	370.6198
64	A	2802.1716	449.8309
65	A	3001.5633	13.4957
66	A	3007.1455	32.7358
67	A	3017.5431	100.5818
68	A	3026.4005	9.1217
69	A	3035.9229	37.3504
70	A	3036.8622	25.5555
71	A	3038.8330	115.3294
72	A	3041.7831	3.2944
73	A	3068.7635	88.8986
74	A	3098.7874	104.4108
75	A	3102.4511	71.8989
76	A	3109.8128	24.0976
77	A	3148.0451	20.8624
78	A	3182.1424	28.0383
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.