WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C17H17O(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-733.234363384 Hartree
ZPE	0.291818 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-732.926446 Hartree
Enthalpy	-732.925501 Hartree
Free Energy	-732.986937 Hartree
Cv	62.541 cal/mol-K
Entropy	129.303 cal/mol-K
Dipole Moment	2.1087 Debye
Server	class (381214)
CPU time	186122.5 sec

Step	Energy (au)
0	-733.191906214
1	-733.204051277
2	-732.978943770
3	-733.175811881
4	-733.206371552
5	-733.217307087
6	-733.220124566
7	-733.185347825
8	-733.218729044
9	-733.220896938
10	-733.220110097
11	-733.222084308
12	-733.222324478
13	-733.221957678
14	-733.222633961
15	-733.222896730
16	-733.223359143
17	-733.224022101
18	-733.224592755
19	-733.226565906
20	-733.227531424
21	-733.228406505
22	-733.229214313
23	-733.229783462
24	-733.229709392
25	-733.229127704
26	-733.229017926
27	-733.230082398
28	-733.230501367
29	-733.230717622
30	-733.231558228
31	-733.229880916
32	-733.231249727
33	-733.231787655
34	-733.231797742
35	-733.232197090
36	-733.232077392
37	-733.233062061
38	-733.233401524
39	-733.233518190
40	-733.233612676
41	-733.233889483
42	-733.234153852
43	-733.234287036
44	-733.234353462
45	-733.234361180
46	-733.234362778
47	-733.234363294
48	-733.234363384
49	-733.234363384
50	-733.234363384
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.51120	0.01705179655
b	0.37161	0.01239557534
c	0.25301	0.00843950517

Atom	Symbol	Charge
1	C	-0.668130
2	C	0.538107
3	C	-0.242206
4	C	-0.548489
5	C	0.933068
6	C	0.999792
7	C	-0.334478
8	C	-0.339798
9	C	-0.096008
10	C	-0.145187
11	C	-0.521379
12	H	0.140120
13	H	0.120476
14	H	0.129437
15	H	0.120317
16	H	0.124528
17	C	0.821689
18	C	-0.548107
19	C	-0.218537
20	C	-0.058936
21	C	-0.180442
22	C	-0.467723
23	H	0.138384
24	H	0.121321
25	H	0.127399
26	H	0.120386
27	H	0.116267
28	H	0.175919
29	H	0.149138
30	H	0.164817
31	H	0.163882
32	O	-0.331740
33	H	0.167254
34	H	0.170401
35	H	0.158456

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	44.7995	0.0843
2	A	49.5349	2.7871
3	A	65.3691	4.9491
4	A	81.4422	6.9216
5	A	87.1204	7.0865
6	A	91.7409	1.7681
7	A	106.7479	9.3359
8	A	125.6291	5.4690
9	A	168.9762	8.0481
10	A	226.3275	0.5237
11	A	250.0668	7.9699
12	A	285.2538	2.0029
13	A	314.6992	0.2827
14	A	330.7485	5.0664
15	A	403.0892	19.9381
16	A	416.7498	22.2817
17	A	419.7477	2.5504
18	A	434.4925	3.4949
19	A	461.5202	0.6688
20	A	482.5866	12.6151
21	A	549.1192	4.2979
22	A	584.5293	25.8586
23	A	611.8775	2.7232
24	A	627.7870	0.8009
25	A	628.8766	1.8374
26	A	660.2277	23.7035
27	A	691.8027	25.6551
28	A	704.3427	70.1478
29	A	721.2483	5.3039
30	A	755.1482	22.1349
31	A	787.2884	24.0213
32	A	799.7952	14.0924
33	A	850.3827	10.6411
34	A	855.7847	11.6911
35	A	864.6323	0.0683
36	A	888.5348	1.8461
37	A	945.6763	3.1633
38	A	964.8091	1.9515
39	A	966.6460	1.6022
40	A	981.5612	0.9141
41	A	994.9570	12.9794
42	A	1001.2404	12.4952
43	A	1002.1250	3.9680
44	A	1015.2156	17.5799
45	A	1016.0543	8.5795
46	A	1028.8496	0.5184
47	A	1029.5648	0.3464
48	A	1044.2666	0.2774
49	A	1046.4737	0.0846
50	A	1068.1069	11.3034
51	A	1092.7621	4.6791
52	A	1119.9570	4.8034
53	A	1130.9877	8.2069
54	A	1175.8103	75.0328
55	A	1196.7117	28.7994
56	A	1197.0948	13.7594
57	A	1199.2878	5.4591
58	A	1215.4594	59.7334
59	A	1220.0439	21.2637
60	A	1228.8253	15.3753
61	A	1283.7314	89.4664
62	A	1315.0096	75.7630
63	A	1336.8623	69.9571
64	A	1353.7793	34.5723
65	A	1366.7012	15.2000
66	A	1370.3807	1.0087
67	A	1375.4969	52.3043
68	A	1396.4320	37.9670
69	A	1411.0869	272.9983
70	A	1456.0055	2.3081
71	A	1460.8185	30.2773
72	A	1473.5790	17.9693
73	A	1473.8498	9.8756
74	A	1480.8682	61.5014
75	A	1484.9416	48.6381
76	A	1522.3534	65.2223
77	A	1523.2403	13.0962
78	A	1594.3931	1.3966
79	A	1598.1198	1.5073
80	A	1624.1497	240.2764
81	A	1631.8930	61.6496
82	A	1745.0683	140.2079
83	A	3022.8975	8.4766
84	A	3031.9757	1.2506
85	A	3044.8547	4.4871
86	A	3080.7009	1.9793
87	A	3088.0125	0.8113
88	A	3119.5874	4.9348
89	A	3150.0758	1.8046
90	A	3180.2527	0.1793
91	A	3181.9432	0.0532
92	A	3186.9095	0.1564
93	A	3192.1216	0.1434
94	A	3193.8624	1.5959
95	A	3198.5283	1.2046
96	A	3200.7746	1.1225
97	A	3206.9481	0.2179
98	A	3211.7233	0.7991
99	A	3212.9409	0.8600
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983