WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C17H14O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-731.644757396 Hartree
ZPE	0.257512 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-731.371989 Hartree
Enthalpy	-731.371044 Hartree
Free Energy	-731.433252 Hartree
Cv	58.705 cal/mol-K
Entropy	130.928 cal/mol-K
Dipole Moment	2.1303 Debye
Server	batch (686272)
CPU time	36935.6 sec

Step	Energy
0	-731.644751515
1	-731.644757396
2	-731.644757396
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.90257	0.06346290406
b	0.12289	0.00409916917
c	0.11544	0.00385066391

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	12.9103	0.9608
2	A"	23.3754	0.1505
3	A"	44.2623	1.6871
4	A'	50.7757	0.2416
5	A"	87.3667	0.8890
6	A"	107.9871	0.2402
7	A'	128.3987	0.8719
8	A"	179.8427	1.7903
9	A'	211.0922	0.2781
10	A'	223.2461	0.9142
11	A"	274.5401	0.6355
12	A'	292.0423	5.0192
13	A"	367.7715	0.1901
14	A"	410.8916	0.0159
15	A"	416.2583	0.2517
16	A'	437.4036	16.5184
17	A"	484.8804	0.1627
18	A"	507.5821	18.6136
19	A'	539.9960	28.2944
20	A'	561.4909	9.6145
21	A'	614.8309	14.2976
22	A'	635.6469	0.0911
23	A'	641.4476	0.1844
24	A"	686.9208	0.0110
25	A"	699.0384	60.7662
26	A"	710.8280	9.3884
27	A"	750.0200	43.1783
28	A'	769.3289	1.1717
29	A"	788.1364	1.0685
30	A'	808.4529	14.1939
31	A"	822.3527	42.6607
32	A"	848.0998	1.2827
33	A"	861.0570	0.0295
34	A'	873.2513	0.3931
35	A"	897.4437	19.9398
36	A"	932.8613	0.0997
37	A"	950.9348	5.0058
38	A'	962.3657	0.1558
39	A"	978.7936	0.0047
40	A"	989.4284	0.2954
41	A"	996.9563	1.2570
42	A"	1017.2874	8.5079
43	A'	1018.4902	12.8740
44	A'	1019.7408	0.3997
45	A"	1023.9507	9.8848
46	A"	1026.2273	8.2790
47	A'	1048.2226	0.1538
48	A'	1052.5739	3.3302
49	A'	1092.9092	427.2836
50	A'	1104.3782	8.5788
51	A'	1114.5045	132.0999
52	A'	1185.1498	0.9886
53	A'	1185.5035	0.0799
54	A'	1201.2345	4.0017
55	A'	1205.2116	15.5252
56	A'	1215.8310	24.6650
57	A'	1228.6979	8.6268
58	A'	1297.4693	2.4867
59	A'	1304.4300	33.7531
60	A'	1342.9724	29.2242
61	A'	1347.7945	54.4407
62	A'	1359.9312	4.7739
63	A'	1367.0680	43.0299
64	A'	1385.2796	49.3093
65	A'	1472.5026	15.2025
66	A'	1484.2066	19.3658
67	A'	1495.3297	71.3812
68	A'	1528.2925	8.5991
69	A'	1531.3177	13.8904
70	A'	1587.5694	129.2293
71	A'	1611.0187	60.2973
72	A'	1617.1688	20.7274
73	A'	1634.3192	296.2113
74	A'	1640.4571	7.8298
75	A'	1646.9144	592.9526
76	A'	1713.2307	46.6451
77	A'	3110.4076	6.1527
78	A'	3141.6155	0.7662
79	A'	3144.6533	7.4883
80	A'	3156.1651	5.1401
81	A'	3160.9093	4.0093
82	A'	3163.9093	1.4797
83	A'	3165.5772	3.0609
84	A'	3170.3435	12.8326
85	A'	3175.0323	24.4023
86	A'	3175.8430	3.9163
87	A'	3184.2492	24.3516
88	A'	3185.8024	25.1292
89	A'	3190.4987	18.9154
90	A'	3222.2814	67.0923
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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