WebMO Job Summary

Quantity	Value
Route	#N HF/6-31G(d) FREQ Geom=Connectivity
Stoichiometry	C8H11NO
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-438.506528176 Hartree
ZPE	0.185529 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-438.310783 Hartree
Enthalpy	-438.309839 Hartree
Free Energy	-438.357336 Hartree
Cv	36.249 cal/mol-K
Entropy	99.967 cal/mol-K
Dipole Moment	4.0135 Debye
Server	pauling.cs.moravian.edu (30336)
CPU time	642.8 sec

Step	Energy
0	-438.506528176
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.46380	0.04882711226
b	1.22563	0.04088261620
c	0.74409	0.02482017076

Atom	Symbol	Charge
1	C	-0.212470
2	O	-0.583112
3	C	0.242306
4	C	-0.281941
5	C	-0.085726
6	C	-0.463368
7	H	0.190902
8	H	0.205983
9	H	0.200672
10	H	0.211347
11	H	0.232433
12	H	0.169512
13	H	0.213146
14	H	0.195936
15	C	-0.338648
16	C	-0.331783
17	H	0.203539
18	H	0.222591
19	H	0.229885
20	C	0.296994
21	N	-0.518198

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-776.1813	246.5592(263.6554)
2	A	47.4638	4.3283(0.3179)
3	A	76.7695	3.8285(1.1982)
4	A	111.7961	11.1986(11.5015)
5	A	135.4975	6.0082(10.8015)
6	A	157.3357	1.1101(12.4103)
7	A	191.7275	1.1293(2.7445)
8	A	265.0423	9.0005(29.9961)
9	A	293.3887	1.8550(5.3824)
10	A	365.7518	4.9817(5.4224)
11	A	397.7389	23.2903(12.3040)
12	A	467.4925	11.9605(3.8966)
13	A	496.2191	32.1749(32.2488)
14	A	538.4058	7.6541(5.2553)
15	A	617.9350	10.7406(12.8382)
16	A	644.7952	6.5115(9.2021)
17	A	657.8553	10.2761(8.0861)
18	A	765.0303	9.8112(53.1186)
19	A	868.2481	114.0798(5.3689)
20	A	917.3324	113.1374(81.1186)
21	A	920.8322	52.5443(67.4473)
22	A	993.3558	3.9092(10.5811)
23	A	1063.0848	54.2087(46.3568)
24	A	1092.6346	57.6435(30.6499)
25	A	1105.1127	12.5823(5.8368)
26	A	1134.5104	43.7203(6.7941)
27	A	1138.8245	16.2625(32.6991)
28	A	1197.0614	39.9836(3.0821)
29	A	1249.1928	3.3736(15.4420)
30	A	1255.1643	12.6450(20.5769)
31	A	1293.2825	39.4846(4.2049)
32	A	1294.7914	38.7175(3.0154)
33	A	1321.5718	41.6757(21.8752)
34	A	1380.3188	21.0886(15.5795)
35	A	1396.2224	265.1691(34.6944)
36	A	1411.1046	174.7119(7.2039)
37	A	1509.5411	12.4537(14.4696)
38	A	1525.6962	29.1958(14.7791)
39	A	1628.7273	5.0156(3.4415)
40	A	1631.0922	22.0670(46.4243)
41	A	1647.9238	11.1104(21.3521)
42	A	1653.4906	22.4865(10.2598)
43	A	1657.2897	5.9267(34.8538)
44	A	1729.4098	19.3073(37.9124)
45	A	1751.6378	311.1823(104.7306)
46	A	2529.0377	252.1972(275.1047)
47	A	3232.0829	59.3281(113.0865)
48	A	3312.2377	9.2094(54.7895)
49	A	3320.5070	25.7558(61.7174)
50	A	3325.4582	14.1624(172.2496)
51	A	3348.3803	10.9602(90.1736)
52	A	3356.1339	18.6143(76.8812)
53	A	3377.9942	14.3592(138.3764)
54	A	3387.1244	16.5165(87.6781)
55	A	3403.9053	6.4359(62.0582)
56	A	3419.2831	4.0192(69.3294)
57	A	3427.9520	6.2229(14.2668)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT