WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C4H4BrO(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-2803.92284465 Hartree
ZPE	0.071226 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2803.846305 Hartree
Enthalpy	-2803.845361 Hartree
Free Energy	-2803.882117 Hartree
Cv	18.494 cal/mol-K
Entropy	77.359 cal/mol-K
Dipole Moment	4.2595 Debye
Server	class (127752)
CPU time	2291.6 sec

Step	Energy (au)
0	-2803.80627273
1	-2803.85525455
2	-2803.91615870
3	-2803.92187601
4	-2803.92245181
5	-2803.92261318
6	-2803.92269824
7	-2803.92262560
8	-2803.92279131
9	-2803.92282302
10	-2803.92284324
11	-2803.92284465
12	-2803.92284465
13	-2803.92284465
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.16981	0.20580270902
b	1.56412	0.05217342726
c	1.41783	0.04729371811

Atom	Symbol	Charge
1	C	-0.159023
2	C	0.195528
3	O	-0.134558
4	C	0.071847
5	C	-0.024454
6	H	0.174368
7	H	0.194039
8	H	0.231407
9	H	0.215144
10	Br	0.235702

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	95.5407	13.0649
2	A	208.0598	2.4213
3	A	376.1520	7.1285
4	A	570.4996	30.7823
5	A	638.7227	1.1750
6	A	797.3425	48.9997
7	A	815.8652	19.2381
8	A	845.9881	11.4372
9	A	890.4042	9.0618
10	A	908.3211	15.9608
11	A	920.2577	2.6830
12	A	986.2162	12.8972
13	A	1037.4673	3.7464
14	A	1066.0520	11.2989
15	A	1141.2945	4.0072
16	A	1276.0194	2.1019
17	A	1293.2551	105.1606
18	A	1335.2412	19.1306
19	A	1502.9703	83.3670
20	A	1635.1721	28.1965
21	A	3155.6348	28.8739
22	A	3223.3054	45.5334
23	A	3254.6221	28.5702
24	A	3290.3467	29.8036
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY