WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry	C4H9Br
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-2732.04492858 Hartree
ZPE	0.122020 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2731.916967 Hartree
Enthalpy	-2731.916023 Hartree
Free Energy	-2731.953421 Hartree
Cv	21.303 cal/mol-K
Entropy	78.710 cal/mol-K
Dipole Moment	2.2832 Debye
Server	batch (740880)
CPU time	4871.1 sec

Step	Energy
0	-2732.04492281
1	-2732.04492321
2	-2732.04492179
3	-2732.04491894
4	-2732.04491430
5	-2732.04490742
6	-2732.04489841
7	-2732.04488289
8	-2732.04485878
9	-2732.04482531
10	-2732.04476515
11	-2732.04468643
12	-2732.04451036
13	-2732.04494306
14	-2732.04492877
15	-2732.04492858
16	-2732.04492858
17	-2732.04492858
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.85150	0.22854143983
b	1.30686	0.04359215735
c	1.18646	0.03957604564

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-91.3978	1.4315
2	A	200.5801	1.3054
3	A	242.8537	0.0034
4	A	260.9836	0.3326
5	A	347.4009	0.4751
6	A	358.3001	0.2568
7	A	408.2986	2.6309
8	A	636.2674	22.0383
9	A	823.0048	1.7820
10	A	846.9946	2.2804
11	A	934.2585	0.3777
12	A	951.7751	7.3938
13	A	963.8124	0.0009
14	A	1092.9766	3.6394
15	A	1131.0654	1.2659
16	A	1194.5226	7.1415
17	A	1218.3613	0.1322
18	A	1257.3447	38.4631
19	A	1354.5546	2.1469
20	A	1357.8947	1.2525
21	A	1403.1752	6.8232
22	A	1422.2908	4.1867
23	A	1486.3211	9.7667
24	A	1488.9113	0.0227
25	A	1495.0916	3.3100
26	A	1506.1690	9.2245
27	A	1510.9162	8.9923
28	A	3015.3586	25.6451
29	A	3018.6644	22.2004
30	A	3047.5619	1.6500
31	A	3074.2350	7.5400
32	A	3084.0042	37.2332
33	A	3086.7150	11.4930
34	A	3089.2254	40.5332
35	A	3096.7697	22.8353
36	A	3153.8873	3.6344
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST