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	-2728.65470799 Hartree
ZPE	0.110396 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2728.537633 Hartree
Enthalpy	-2728.536689 Hartree
Free Energy	-2728.575375 Hartree
Cv	23.008 cal/mol-K
Entropy	81.422 cal/mol-K
Dipole Moment	4.1901 Debye
Server	batch (155201)
CPU time	520.3 sec

Step	Energy
0	-2728.59383982
1	-2728.62101177
2	-2728.63604948
3	-2728.64945555
4	-2728.65209324
5	-2728.65428331
6	-2728.65463850
7	-2728.65469234
8	-2728.65470014
9	-2728.65470715
10	-2728.65470799
11	-2728.65470799
12	-2728.65470799
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.33635	0.17800147594
b	2.05427	0.06852307138
c	1.89271	0.06313400986

Atom	Symbol	Charge
1	C	0.155369
2	C	-0.312207
3	Br	0.174556
4	H	0.276741
5	H	0.276741
6	C	-0.498287
7	H	0.225266
8	H	0.240896
9	H	0.246525
10	C	-0.498287
11	H	0.240896
12	H	0.225266
13	H	0.246525

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	149.5118	1.6933
2	A'	156.1012	38.5015
3	A"	195.5595	1.2750
4	A'	226.2530	8.6772
5	A'	398.9379	6.1590
6	A"	406.1746	0.0020
7	A'	445.7634	27.3415
8	A'	535.5147	13.0990
9	A'	783.3432	25.7516
10	A"	873.2962	5.8296
11	A"	927.3261	0.5246
12	A"	997.1405	0.1147
13	A"	1025.2438	0.6335
14	A'	1025.9673	37.7343
15	A'	1082.3344	44.3607
16	A'	1154.4949	17.9448
17	A"	1339.5130	12.1933
18	A'	1346.2088	57.7488
19	A"	1411.1357	48.7783
20	A'	1423.4169	28.9922
21	A"	1453.6779	2.5692
22	A'	1485.1305	29.7450
23	A"	1495.7299	11.5841
24	A'	1521.5618	10.6923
25	A'	1529.4545	12.8373
26	A"	3014.8286	19.6615
27	A'	3026.0562	24.5466
28	A"	3121.6247	0.0118
29	A'	3126.3407	3.6418
30	A'	3161.7014	5.2526
31	A"	3178.9095	0.3162
32	A'	3181.0476	0.9467
33	A"	3259.0229	8.5882
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson