WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-287.694888529 Hartree
ZPE	0.116585 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-287.572480 Hartree
Enthalpy	-287.571536 Hartree
Free Energy	-287.607474 Hartree
Cv	23.255 cal/mol-K
Entropy	75.637 cal/mol-K
Dipole Moment	1.5787 Debye
Server	class (35348)
CPU time	1201.9 sec

Geometry Sequence Energies

Step	Energy (au)
0	-287.677819857
1	-287.694726252
2	-287.694885154
3	-287.694888228
4	-287.694888529
5	-287.694888529
6	-287.694888529
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.370559
2	C	-0.170475
3	C	-0.098000
4	C	-0.148321
5	C	-0.098000
6	C	-0.170475
7	H	0.068497
8	H	0.079665
9	H	0.077245
10	H	0.079665
11	H	0.068497
12	N	-0.491923
13	H	0.216534
14	H	0.216534

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A'	219.2366	5.3661
2	A"	283.1557	19.7678
3	A"	383.3936	0.1426
4	A"	417.5850	0.2136
5	A'	503.4972	65.4318
6	A'	537.7579	6.6828
7	A'	608.3903	245.8406
8	A"	637.6743	0.3037
9	A'	699.7939	28.9429
10	A'	759.1664	71.3178
11	A"	822.9430	0.0302
12	A'	831.2419	3.4319
13	A'	881.1906	9.2863
14	A"	959.1023	0.0017
15	A'	976.5108	0.0898
16	A'	1014.6193	2.2845
17	A'	1046.8610	3.2402
18	A"	1066.2192	3.3494
19	A"	1136.6651	3.7288
20	A"	1180.4118	2.0407
21	A'	1201.3867	9.9866
22	A'	1293.1964	69.3436
23	A"	1341.8007	6.1081
24	A"	1374.1229	0.0010
25	A"	1504.2764	1.6565
26	A'	1533.7300	60.5203
27	A"	1625.5132	4.6517
28	A'	1642.7939	36.2129
29	A'	1660.2853	125.2612
30	A'	3150.0357	17.0633
31	A"	3151.0277	4.2213
32	A'	3166.6230	3.0761
33	A"	3171.9418	31.7159
34	A'	3189.0274	12.0084
35	A'	3555.0942	15.3534
36	A"	3648.8479	15.3583
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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