WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2728.65240228 Hartree
ZPE	0.110965 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2728.534878 Hartree
Enthalpy	-2728.533934 Hartree
Free Energy	-2728.572248 Hartree
Cv	22.798 cal/mol-K
Entropy	80.639 cal/mol-K
Dipole Moment	3.5909 Debye
Server	batch (546310)
CPU time	824.2 sec

Step	Energy
0	-2728.59558193
1	-2728.62255212
2	-2728.64019237
3	-2728.64895810
4	-2728.65059022
5	-2728.65175287
6	-2728.65229508
7	-2728.65238194
8	-2728.65240101
9	-2728.65240223
10	-2728.65240228
11	-2728.65240228
12	-2728.65240228
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.19987	0.14009258365
b	2.51950	0.08404147379
c	1.82220	0.06078204943

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	190.1760	11.0684
2	A'	199.8986	2.7502
3	A"	217.6590	4.0659
4	A'	238.7661	3.0789
5	A'	296.0119	6.6886
6	A"	416.6728	32.2200
7	A'	437.3052	37.3454
8	A"	543.2748	0.0764
9	A'	815.7884	7.7531
10	A"	928.3170	37.3785
11	A'	954.1484	15.5877
12	A"	991.2169	21.4277
13	A'	1051.1796	3.9474
14	A'	1076.7092	34.8334
15	A"	1084.0830	3.9544
16	A"	1192.9180	6.1107
17	A'	1254.8215	2.6143
18	A"	1407.0348	0.2966
19	A'	1425.7850	35.3023
20	A'	1434.6865	14.3984
21	A"	1443.8433	22.4797
22	A"	1474.5936	23.0967
23	A'	1499.6649	20.2017
24	A"	1506.2874	0.0834
25	A'	1526.3619	25.7858
26	A"	3038.6411	10.4468
27	A'	3040.1275	15.2529
28	A"	3132.4653	0.2894
29	A'	3135.1356	3.1249
30	A"	3177.1815	0.5694
31	A'	3184.5248	2.5244
32	A"	3191.8628	5.5126
33	A'	3200.9690	4.7232
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS