WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-285.728909748 Hartree
MP2 Energy	-286.65025074003 Hartree
ZPE	0.117522 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-286.526710 Hartree
Enthalpy	-286.525766 Hartree
Free Energy	-286.562049 Hartree
Cv	23.808 cal/mol-K
Entropy	76.365 cal/mol-K
Dipole Moment	1.5723 Debye
Server	batch (360236)
CPU time	2043.5 sec

Geometry Sequence Energies

Step	Energy
0	-285.713530523
1	-285.728813250
2	-285.729113670
3	-285.729008831
4	-285.728927759
5	-285.728917387
6	-285.728909748
7	-285.728909748
8	-285.728909748
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.180127
2	C	-0.232291
3	C	-0.180127
4	C	-0.252497
5	C	0.287962
6	C	-0.252497
7	H	0.192151
8	N	-0.879779
9	H	0.355277
10	H	0.355277
11	H	0.192151
12	H	0.199971
13	H	0.194559
14	H	0.199971

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	218.2977	4.8375
2	A"	252.3042	28.9151
3	A"	382.3624	0.3427
4	A"	397.5297	0.5107
5	A'	453.7963	7.1372
6	A'	508.3906	24.2208
7	A'	537.5351	1.8078
8	A"	636.0817	0.2349
9	A'	708.3959	87.9097
10	A'	747.2446	350.1635
11	A"	799.3701	0.3273
12	A'	819.3847	1.0733
13	A'	844.9211	16.5432
14	A"	871.1982	0.0515
15	A'	880.1133	2.8371
16	A'	1024.9645	0.1991
17	A'	1069.6522	2.5196
18	A"	1099.5711	4.0297
19	A"	1174.7489	2.4275
20	A"	1213.0380	0.7699
21	A'	1231.9241	3.6446
22	A'	1328.9425	38.9601
23	A"	1385.3655	0.0530
24	A"	1473.7216	7.1480
25	A"	1530.1532	3.5356
26	A'	1565.0235	56.9503
27	A"	1670.5690	0.9972
28	A'	1689.1330	25.7166
29	A'	1716.5534	96.1618
30	A'	3208.8354	13.3291
31	A"	3210.2041	4.0539
32	A'	3226.2874	1.3887
33	A"	3232.0747	29.0482
34	A'	3248.5408	13.6813
35	A'	3560.0908	12.4954
36	A"	3669.8286	10.1085
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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