WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RM062X Energy	-287.46853154 Hartree
ZPE	0.118455 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-287.344338 Hartree
Enthalpy	-287.343393 Hartree
Free Energy	-287.379192 Hartree
Cv	22.853 cal/mol-K
Entropy	75.344 cal/mol-K
Dipole Moment	1.6617 Debye
Server	batch (202873)
CPU time	487.9 sec

Geometry Sequence Energies

Step	Energy
0	-287.468457053
1	-287.468520390
2	-287.468527897
3	-287.468531540
4	-287.468531540
5	-287.468531540
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.274081
2	C	-0.194171
3	C	-0.168037
4	C	-0.172554
5	C	-0.168037
6	C	-0.194171
7	H	0.148079
8	H	0.158575
9	H	0.154807
10	H	0.158575
11	H	0.148079
12	N	-0.819856
13	H	0.337315
14	H	0.337315

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	227.7555	5.2965
2	A"	292.4491	24.1242
3	A"	382.5284	0.3342
4	A"	419.3298	0.4311
5	A'	510.0096	48.5963
6	A'	536.1959	1.8503
7	A"	632.2579	0.2661
8	A'	646.2608	317.3728
9	A'	708.4794	12.4855
10	A'	773.0435	90.1162
11	A"	842.0593	0.1226
12	A'	845.1717	3.4716
13	A'	899.5227	11.5542
14	A"	971.7203	0.0002
15	A'	997.9888	0.2389
16	A'	1016.2597	0.2449
17	A'	1072.9430	1.9579
18	A"	1090.0066	1.8115
19	A"	1149.1282	4.6803
20	A"	1185.1389	1.4256
21	A'	1209.9775	6.9617
22	A'	1330.9861	49.8101
23	A"	1370.5431	0.3693
24	A"	1372.9017	9.0534
25	A"	1533.6423	2.6817
26	A'	1566.2537	66.8875
27	A'	1687.1489	24.1817
28	A"	1690.5862	5.0473
29	A'	1716.0194	133.9995
30	A'	3195.1899	13.8036
31	A"	3196.7877	2.5976
32	A'	3211.1975	2.5131
33	A"	3215.9539	27.0954
34	A'	3232.7479	10.7222
35	A'	3583.3378	17.7518
36	A"	3684.4183	13.3272
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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