WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) FREQ Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2728.60954693 Hartree
ZPE	0.107132 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2728.495849 Hartree
Enthalpy	-2728.494904 Hartree
Free Energy	-2728.533634 Hartree
Cv	23.119 cal/mol-K
Entropy	81.514 cal/mol-K
Dipole Moment	6.6674 Debye
Server	batch (413444)
CPU time	149.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.32703	0.14433418468
b	1.85136	0.06175472233
c	1.38564	0.04621997529

Atom	Symbol	Charge
1	C	-0.472974
2	C	-0.203166
3	C	0.101962
4	C	-0.527011
5	H	0.251482
6	H	0.277628
7	H	0.274269
8	H	0.288804
9	Br	0.113489
10	H	0.250124
11	H	0.235747
12	H	0.208101
13	H	0.201544

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	103.2479	22.5727
2	A	199.9298	24.2414
3	A	274.2044	6.3914
4	A	297.4263	9.4501
5	A	338.3328	2.3200
6	A	410.4050	0.1993
7	A	442.7621	0.0845
8	A	605.6465	3.0777
9	A	704.1870	7.3084
10	A	769.2204	8.3807
11	A	873.1610	99.1116
12	A	960.0779	1.7452
13	A	1026.5959	9.8320
14	A	1107.5018	0.4965
15	A	1122.6098	4.1759
16	A	1147.8517	3.0370
17	A	1273.2747	3.5044
18	A	1313.1147	7.4806
19	A	1348.0425	69.7689
20	A	1400.8038	6.3741
21	A	1467.9901	18.5383
22	A	1477.2299	17.0481
23	A	1489.5686	14.4288
24	A	1519.6364	19.7610
25	A	1527.0752	12.4329
26	A	2899.9632	4.4140
27	A	2907.5949	81.4939
28	A	2925.5598	0.5186
29	A	2959.0681	2.6716
30	A	2969.5168	5.0697
31	A	2975.7970	20.9752
32	A	2989.9686	29.5250
33	A	3198.1309	14.1260
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951