WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H7N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-249.340825515 Hartree
ZPE	0.107491 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-249.226944 Hartree
Enthalpy	-249.226000 Hartree
Free Energy	-249.262995 Hartree
Cv	23.052 cal/mol-K
Entropy	77.864 cal/mol-K
Dipole Moment	1.0727 Debye
Server	default (2766605)
CPU time	1171 sec

Step	Energy
0	-249.257916503
1	-249.305883094
2	-249.332610310
3	-249.335201494
4	-249.336722799
5	-249.302796789
6	-249.338717807
7	-249.339770139
8	-249.340488549
9	-249.340706880
10	-249.340798946
11	-249.340818421
12	-249.340824116
13	-249.340825136
14	-249.340825515
15	-249.340825515
16	-249.340825515
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.69401	0.35671377697
b	2.34685	0.07828248968
c	1.96744	0.06562673435

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	112.6622	0.0320
2	A	186.8633	3.0782
3	A	216.1378	4.1882
4	A	323.6581	72.9237
5	A	407.6238	4.0085
6	A	545.8681	0.4744
7	A	586.8583	46.6788
8	A	700.0349	18.8932
9	A	701.1076	27.2684
10	A	767.8217	3.3694
11	A	853.5515	0.0070
12	A	907.2714	0.8857
13	A	919.9032	124.7120
14	A	956.8392	100.4527
15	A	1059.5010	5.3215
16	A	1096.7895	0.3071
17	A	1136.8041	11.3820
18	A	1181.2217	0.3186
19	A	1184.6990	0.6252
20	A	1245.8201	33.0424
21	A	1391.2671	19.7705
22	A	1392.0000	0.2483
23	A	1495.7519	3.3453
24	A	1647.4749	1.1708
25	A	1703.0218	10.6857
26	A	1717.1290	9.1704
27	A	3007.6596	39.2787
28	A	3029.3552	26.8535
29	A	3216.8908	11.3921
30	A	3237.9047	15.4046
31	A	3254.7468	13.6357
32	A	3458.1478	0.7433
33	A	3540.8895	0.1309
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST