WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C6H7NO
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-362.809553823 Hartree
ZPE	0.122188 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-362.680359 Hartree
Enthalpy	-362.679415 Hartree
Free Energy	-362.718088 Hartree
Cv	27.600 cal/mol-K
Entropy	81.395 cal/mol-K
Dipole Moment	1.9811 Debye
Server	chem344 (2213789)
CPU time	13413.6 sec

Step	Energy
0	-362.806160962
1	-362.809390042
2	-362.809517129
3	-362.809548770
4	-362.809553076
5	-362.809553823
6	-362.809553823
7	-362.809553823
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.65245	0.18854543699
b	1.48689	0.04959731175
c	1.17870	0.03931719990

Atom	Symbol	Charge
1	C	-0.158802
2	C	-0.187248
3	C	0.206015
4	C	-0.149051
5	C	-0.137328
6	C	0.202681
7	N	-0.422460
8	H	0.179168
9	H	0.179551
10	H	0.094589
11	H	0.114691
12	O	-0.354189
13	H	0.252763
14	H	0.085589
15	H	0.094031

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	153.5530	2.6981
2	A	240.9231	20.5364
3	A	292.8510	101.4418
4	A	332.0685	3.6330
5	A	370.1670	8.6930
6	A	430.2530	1.3980
7	A	442.5861	7.0497
8	A	476.1034	0.2912
9	A	522.8426	48.5916
10	A	655.2514	288.9991
11	A	660.6778	0.3194
12	A	739.5780	13.7798
13	A	784.1801	6.0972
14	A	826.8242	9.5710
15	A	862.3909	73.7581
16	A	880.3807	7.0435
17	A	945.4912	0.4092
18	A	977.6147	0.0966
19	A	1035.6759	0.8118
20	A	1094.8058	4.6825
21	A	1144.8251	17.1018
22	A	1195.6782	3.9577
23	A	1201.3941	141.3658
24	A	1290.6966	134.1389
25	A	1327.0187	2.4643
26	A	1353.6698	15.4901
27	A	1365.8666	39.4009
28	A	1509.6776	23.0146
29	A	1573.0425	217.6446
30	A	1651.0915	72.9125
31	A	1684.8009	2.7503
32	A	1711.9983	1.6461
33	A	3167.1573	15.0317
34	A	3179.3770	9.6338
35	A	3184.1633	6.3419
36	A	3208.8279	2.0012
37	A	3581.5414	17.7364
38	A	3679.6219	16.1053
39	A	3899.8713	73.1881
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS