WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-287.601760486 Hartree
ZPE	0.117384 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-287.478591 Hartree
Enthalpy	-287.477647 Hartree
Free Energy	-287.513528 Hartree
Cv	23.089 cal/mol-K
Entropy	75.519 cal/mol-K
Dipole Moment	1.7150 Debye
Server	batch (203349)
CPU time	398.8 sec

Step	Energy
0	-287.581460497
1	-287.601599825
2	-287.601754968
3	-287.601759609
4	-287.601760486
5	-287.601760486
6	-287.601760486
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.61261	0.18721651764
b	2.58629	0.08626934838
c	1.77347	0.05915659159

Atom	Symbol	Charge
1	C	-0.134707
2	C	-0.138862
3	C	-0.134707
4	C	-0.172558
5	C	0.307307
6	C	-0.172558
7	H	0.114068
8	N	-0.786511
9	H	0.317988
10	H	0.317988
11	H	0.114068
12	H	0.124204
13	H	0.120075
14	H	0.124204

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	224.5212	5.0785
2	A"	286.1080	22.5057
3	A"	383.3881	0.1745
4	A"	418.0969	0.3352
5	A'	508.7594	49.4365
6	A'	536.9388	3.5458
7	A'	630.0659	308.2689
8	A"	635.9024	0.2652
9	A'	704.5682	9.0139
10	A'	763.9516	76.9376
11	A"	827.3086	0.1161
12	A'	835.5398	2.4666
13	A'	878.3495	11.2273
14	A"	947.4954	0.0000
15	A'	975.1367	0.2344
16	A'	1011.9544	0.6749
17	A'	1057.4809	1.9416
18	A"	1079.5758	2.4626
19	A"	1150.5762	2.9043
20	A"	1189.9800	1.8305
21	A'	1211.7060	7.5440
22	A'	1317.0838	55.2755
23	A"	1368.7203	7.6111
24	A"	1377.8866	0.6151
25	A"	1519.6979	1.7722
26	A'	1552.3063	54.9156
27	A"	1646.7945	4.6171
28	A'	1668.4095	37.4330
29	A'	1695.4336	107.6097
30	A'	3170.1207	20.0640
31	A"	3171.2845	5.3368
32	A'	3187.0741	4.1858
33	A"	3192.5534	47.7418
34	A'	3210.4738	19.2516
35	A'	3546.1474	9.7237
36	A"	3644.2023	7.3191
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark