WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8BrO(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2804.16120491 Hartree
ZPE	0.111443 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2804.042075 Hartree
Enthalpy	-2804.041131 Hartree
Free Energy	-2804.082433 Hartree
Cv	27.306 cal/mol-K
Entropy	86.928 cal/mol-K
Dipole Moment	4.9317 Debye
Server	batch (526598)
CPU time	1648.7 sec

Step	Energy
0	-2804.13460369
1	-2804.15390464
2	-2804.15814492
3	-2804.16066746
4	-2804.16108391
5	-2804.16118864
6	-2804.16120365
7	-2804.16120491
8	-2804.16120491
9	-2804.16120491
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.67777	0.15603361176
b	1.11803	0.03729346654
c	1.09800	0.03662533765

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	84.9645	3.2000
2	A	148.2008	0.4398
3	A	227.0063	0.4628
4	A	254.8230	0.1040
5	A	266.2387	1.0788
6	A	315.1919	2.6441
7	A	371.1983	8.0124
8	A	445.0160	13.4188
9	A	488.7558	31.8280
10	A	602.1028	65.9727
11	A	669.1072	0.9832
12	A	701.8377	7.2274
13	A	787.5182	17.7657
14	A	886.7059	2.3306
15	A	966.8446	5.3987
16	A	1034.4001	7.8382
17	A	1095.7826	18.7825
18	A	1125.9139	54.2986
19	A	1191.5313	56.0038
20	A	1236.1539	41.8262
21	A	1347.5784	110.0518
22	A	1354.9312	34.1181
23	A	1379.7420	3.5733
24	A	1451.7577	4.6754
25	A	1495.3940	0.1581
26	A	1504.4096	1.3307
27	A	1509.4414	0.4619
28	A	1523.9860	3.2447
29	A	2958.9098	55.6208
30	A	2973.4857	127.9303
31	A	3043.6022	63.8495
32	A	3055.8424	52.1395
33	A	3066.7737	88.3606
34	A	3090.0990	69.6167
35	A	3110.2920	46.1913
36	A	3152.2740	37.6300
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE