WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2728.64413911 Hartree
ZPE	0.107471 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2728.529557 Hartree
Enthalpy	-2728.528613 Hartree
Free Energy	-2728.569034 Hartree
Cv	23.683 cal/mol-K
Entropy	85.073 cal/mol-K
Dipole Moment	7.4039 Debye
Server	batch (155229)
CPU time	962.8 sec

Geometry Sequence Energies

Step	Energy
0	-2728.63906457
1	-2728.64127303
2	-2728.64256172
3	-2728.64289703
4	-2728.64301177
5	-2728.64309000
6	-2728.64331314
7	-2728.64362110
8	-2728.64387495
9	-2728.64389772
10	-2728.64396947
11	-2728.64409475
12	-2728.64412556
13	-2728.64413568
14	-2728.64413881
15	-2728.64413909
16	-2728.64413911
17	-2728.64413911
18	-2728.64413911
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.423072
2	C	0.316471
3	C	-0.547939
4	H	0.278480
5	H	0.239620
6	H	0.278437
7	C	-0.552973
8	H	0.270774
9	H	0.238804
10	H	0.270797
11	Br	0.043118
12	H	0.293755
13	H	0.293729

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	50.8693	0.9967
2	A	119.7790	0.3305
3	A	190.1698	19.3324
4	A	205.3744	5.5473
5	A	322.2757	4.2465
6	A	378.6148	3.9102
7	A	433.7779	0.1709
8	A	648.2538	2.4516
9	A	693.0403	43.4848
10	A	812.2608	0.0513
11	A	823.0852	3.2678
12	A	972.7638	17.9128
13	A	999.7525	22.3999
14	A	1006.2657	17.1473
15	A	1168.7290	87.6684
16	A	1180.9074	3.8037
17	A	1289.4601	46.9427
18	A	1320.3697	131.4996
19	A	1358.4244	41.5637
20	A	1370.2438	52.5930
21	A	1401.8928	16.8365
22	A	1430.9150	8.7268
23	A	1457.9060	35.6219
24	A	1506.5812	19.0497
25	A	1510.2028	8.7963
26	A	2989.7071	85.8975
27	A	3010.3782	78.2693
28	A	3010.5771	22.5195
29	A	3030.5009	51.4667
30	A	3049.1091	16.1447
31	A	3060.9283	31.3398
32	A	3177.1672	4.9754
33	A	3194.2494	3.7511
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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