WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H6N2
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-301.726270623 Hartree
MP2 Energy	-302.6786363142 Hartree
ZPE	0.106533 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-302.566413 Hartree
Enthalpy	-302.565469 Hartree
Free Energy	-302.601214 Hartree
Cv	22.181 cal/mol-K
Entropy	75.232 cal/mol-K
Dipole Moment	3.6829 Debye
Server	batch (359861)
CPU time	1677.2 sec

Geometry Sequence Energies

Step	Energy
0	-301.709207446
1	-301.726582427
2	-301.726590401
3	-301.726326230
4	-301.726270623
5	-301.726270623
6	-301.726270623
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.082304
2	N	-0.555340
3	C	0.082304
4	C	-0.309376
5	C	0.359142
6	C	-0.309376
7	H	0.199971
8	N	-0.889481
9	H	0.367880
10	H	0.367880
11	H	0.199971
12	H	0.202060
13	H	0.202060

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	214.5939	1.9087
2	A"	314.8983	26.1381
3	A"	381.9015	0.0060
4	A"	385.5398	0.1748
5	A'	517.2639	54.9260
6	A'	528.5495	0.7016
7	A'	641.2477	188.1047
8	A'	670.0181	201.3941
9	A"	686.2883	0.2320
10	A'	782.0291	48.7342
11	A"	829.1279	0.2837
12	A'	859.7507	10.0518
13	A'	912.5146	3.4286
14	A"	943.7135	0.0013
15	A'	1016.7845	9.4159
16	A'	1100.9636	0.5480
17	A"	1104.0697	0.0240
18	A"	1164.9658	0.2139
19	A'	1271.3990	10.8701
20	A'	1358.2796	24.0759
21	A"	1402.9527	7.7821
22	A"	1405.1072	11.9288
23	A"	1499.8276	6.0055
24	A'	1560.2253	29.9910
25	A"	1651.8156	10.3870
26	A'	1684.6106	72.1128
27	A'	1717.4982	166.2141
28	A"	3211.7276	16.6447
29	A'	3212.1213	17.9926
30	A"	3231.0978	29.9376
31	A'	3232.9851	0.0401
32	A'	3578.2613	26.2843
33	A"	3690.4672	17.3791
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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