WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C5H5N
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-248.316632091 Hartree
ZPE	0.084042 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-248.226386 Hartree
Enthalpy	-248.225441 Hartree
Free Energy	-248.262176 Hartree
Cv	21.133 cal/mol-K
Entropy	77.314 cal/mol-K
Dipole Moment	4.8144 Debye
Server	class (100110)
CPU time	662.6 sec

Step	Energy (au)
0	-248.299145436
1	-248.315764813
2	-248.316582509
3	-248.316619431
4	-248.316631531
5	-248.316632091
6	-248.316632091
7	-248.316632091
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	26.97215	0.89969408103
b	1.44356	0.04815197853
c	1.37023	0.04570595302

Atom	Symbol	Charge
1	C	-0.312921
2	C	0.075473
3	C	0.095720
4	C	0.130905
5	C	-0.262121
6	N	-0.236929
7	H	0.112653
8	H	0.100446
9	H	0.084801
10	H	0.102443
11	H	0.109529

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A'	138.4337	4.5818
2	A"	140.8939	0.0452
3	A"	205.8008	2.7862
4	A'	320.9047	4.3412
5	A'	460.5594	0.3783
6	A"	484.7045	4.4102
7	A'	575.8533	0.4261
8	A"	665.9418	2.2410
9	A"	869.1217	15.0854
10	A"	957.7854	20.4976
11	A'	965.4917	2.2083
12	A"	982.8089	20.8333
13	A'	1020.1603	1.3162
14	A"	1037.5254	47.3177
15	A'	1197.1704	0.1357
16	A'	1292.6628	0.8566
17	A'	1320.7965	4.0570
18	A'	1335.2905	3.5236
19	A'	1458.5092	3.2220
20	A'	1642.1035	22.1405
21	A'	1685.2606	9.9570
22	A'	2308.8612	42.0793
23	A'	3136.7995	5.1411
24	A'	3141.8552	1.6973
25	A'	3154.1035	1.5701
26	A'	3163.2660	5.9600
27	A'	3227.6760	5.1568
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.