WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H7O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-308.059755949 Hartree
ZPE	0.109801 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-307.942556 Hartree
Enthalpy	-307.941612 Hartree
Free Energy	-307.981374 Hartree
Cv	26.278 cal/mol-K
Entropy	83.686 cal/mol-K
Dipole Moment	3.7051 Debye
Server	batch (125538)
CPU time	427.6 sec

Geometry Sequence Energies

Step	Energy
0	-307.991277796
1	-308.036514329
2	-308.055954804
3	-308.059344168
4	-308.059723124
5	-308.059752611
6	-308.059755949
7	-308.059755949
8	-308.059755949
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.178861
2	C	-0.105086
3	C	-0.214028
4	C	0.187499
5	O	-0.581051
6	H	-0.006641
7	H	0.049299
8	H	0.065654
9	C	-0.041639
10	C	-0.429051
11	H	0.074004
12	H	0.066554
13	H	0.062990
14	H	0.050356

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	89.8034	1.6581
2	A'	117.2863	3.4513
3	A"	208.3109	0.8249
4	A"	247.7225	0.0009
5	A'	300.6578	6.7810
6	A'	389.3951	2.9926
7	A"	398.4178	1.9611
8	A'	503.5784	6.8610
9	A'	629.0265	57.1907
10	A"	635.4513	20.9304
11	A"	713.7213	40.0826
12	A"	795.7712	5.1041
13	A"	829.1976	31.7339
14	A"	968.0232	7.3618
15	A'	968.2809	0.0162
16	A"	1010.4978	2.4342
17	A"	1048.0000	19.7177
18	A'	1179.1146	49.8709
19	A'	1216.3131	304.6204
20	A'	1262.3320	62.4701
21	A'	1275.0310	8.9711
22	A'	1301.4358	102.9961
23	A'	1323.4882	1.6802
24	A'	1370.9814	53.0815
25	A'	1434.4677	47.9094
26	A'	1495.2043	19.8390
27	A'	1646.0554	44.5279
28	A'	1657.4012	1588.5529
29	A'	1717.4402	518.9773
30	A'	2727.4624	276.5261
31	A'	3062.4057	19.0299
32	A'	3077.3816	64.2381
33	A'	3115.5096	39.0566
34	A'	3135.7399	23.3922
35	A'	3139.1564	62.9498
36	A'	3207.2134	62.5540
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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