WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H7N2(1+)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-302.063586216 Hartree
MP2 Energy	-303.01598306009 Hartree
ZPE	0.120605 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-302.889185 Hartree
Enthalpy	-302.888241 Hartree
Free Energy	-302.926075 Hartree
Cv	22.488 cal/mol-K
Entropy	79.628 cal/mol-K
Dipole Moment	9.9276 Debye
Server	batch (359874)
CPU time	1569.5 sec

Geometry Sequence Energies

Step	Energy
0	-302.063206087
1	-302.063568204
2	-302.063586216
3	-302.063586216
4	-302.063586216
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.899975
2	C	0.200543
3	C	-0.256071
4	C	0.086403
5	N	-0.470561
6	C	0.086403
7	C	-0.256071
8	H	0.264538
9	H	0.268824
10	H	0.268824
11	H	0.264538
12	H	0.479603
13	H	0.479603
14	H	0.483399

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	38.0154	0.0834
2	A'	210.6141	8.6238
3	A"	351.4342	6.0893
4	A"	369.5683	0.1243
5	A'	455.1006	31.0653
6	A'	511.9187	16.6923
7	A'	655.4997	11.4644
8	A"	674.2642	0.2613
9	A'	784.2105	33.6479
10	A'	801.8934	6.8372
11	A"	819.5710	0.0073
12	A'	932.1879	0.9247
13	A"	974.3092	0.0200
14	A'	1011.0524	0.2307
15	A"	1045.5099	13.4824
16	A'	1095.8525	3.7260
17	A'	1105.1367	24.0740
18	A"	1137.8633	0.3060
19	A'	1211.3758	0.5141
20	A'	1271.0136	2.3502
21	A"	1395.5895	0.3925
22	A"	1417.1033	2.1492
23	A"	1470.2876	30.6427
24	A'	1536.8955	31.0859
25	A'	1568.1594	157.3020
26	A'	1633.7558	29.6460
27	A"	1667.6512	53.0656
28	A'	1707.4246	63.7062
29	A"	1721.4141	21.8232
30	A'	3236.9796	0.0009
31	A"	3237.9671	3.0948
32	A"	3254.7808	0.1606
33	A'	3257.2614	0.2409
34	A'	3388.1651	84.6492
35	A'	3490.3952	143.7774
36	A"	3499.3117	108.1071
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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