WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H6N2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-303.642799113 Hartree
ZPE	0.105844 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-303.531332 Hartree
Enthalpy	-303.530388 Hartree
Free Energy	-303.565999 Hartree
Cv	22.027 cal/mol-K
Entropy	74.949 cal/mol-K
Dipole Moment	3.9582 Debye
Server	batch (202731)
CPU time	461.8 sec

Step	Energy
0	-303.616773930
1	-303.642049879
2	-303.642717876
3	-303.642782702
4	-303.642795588
5	-303.642798165
6	-303.642799113
7	-303.642799113
8	-303.642799113
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.94786	0.19839925393
b	2.60127	0.08676902739
c	1.81209	0.06044481613

Atom	Symbol	Charge
1	C	0.034654
2	N	-0.426389
3	C	0.034654
4	C	-0.184336
5	C	0.345027
6	C	-0.184336
7	H	0.121146
8	N	-0.787339
9	H	0.328131
10	H	0.328131
11	H	0.121146
12	H	0.134756
13	H	0.134756

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	220.6784	1.8410
2	A"	355.1114	17.0291
3	A"	385.3427	1.1358
4	A"	395.4711	0.0347
5	A'	507.4972	266.1584
6	A'	530.5975	16.3631
7	A'	559.3941	104.1034
8	A"	685.6259	0.0848
9	A'	748.6516	3.4561
10	A'	825.1471	46.5898
11	A"	844.2532	0.1509
12	A'	855.1019	16.0581
13	A'	963.0464	0.3208
14	A"	987.1078	0.0010
15	A'	1006.9617	13.8625
16	A"	1079.7985	0.0908
17	A'	1090.9083	0.0536
18	A"	1143.6969	0.1219
19	A'	1256.4635	18.4782
20	A"	1328.2768	17.0058
21	A'	1347.5383	30.7858
22	A"	1391.0066	0.0040
23	A"	1477.8150	12.4481
24	A'	1551.2909	31.3550
25	A"	1626.5942	29.9208
26	A'	1658.4686	118.0529
27	A'	1694.2805	166.1118
28	A"	3163.4601	28.3122
29	A'	3165.0555	26.3237
30	A"	3189.2090	44.5752
31	A'	3191.5568	1.2119
32	A'	3566.3089	22.2268
33	A"	3668.3539	13.7811
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB