WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C17H14O
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-726.755299554 Hartree
MP2 Energy	-729.07352874594 Hartree
ZPE	0.258313 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-728.799277 Hartree
Enthalpy	-728.798333 Hartree
Free Energy	-728.861865 Hartree
Cv	60.759 cal/mol-K
Entropy	133.715 cal/mol-K
Dipole Moment	3.1489 Debye
Server	batch (203270)
CPU time	836775.2 sec

Step	Energy
0	-726.753394681
1	-726.755607714
2	-726.755622334
3	-726.755776116
4	-726.755687004
5	-726.755485315
6	-726.755370554
7	-726.755265500
8	-726.755295386
9	-726.755299554
10	-726.755299554
11	-726.755299554
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.58085	0.05273147999
b	0.11572	0.00386000371
c	0.10838	0.00361516766

Atom	Symbol	Charge
1	C	-0.326935
2	C	0.553836
3	C	-0.326935
4	C	-0.131716
5	C	0.016683
6	C	-0.212522
7	C	-0.203217
8	C	-0.195123
9	C	-0.203692
10	C	-0.204526
11	H	0.210474
12	H	0.206516
13	H	0.208448
14	H	0.208474
15	H	0.216259
16	H	0.249604
17	H	0.195921
18	O	-0.623135
19	C	-0.131716
20	C	0.016683
21	C	-0.204526
22	C	-0.203692
23	C	-0.195123
24	C	-0.203217
25	C	-0.212522
26	H	0.216259
27	H	0.208474
28	H	0.208448
29	H	0.206516
30	H	0.210474
31	H	0.249604
32	H	0.195921

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	17.8146	0.4921
2	A"	19.7406	0.0341
3	A'	35.2240	0.1081
4	A"	75.7592	0.0880
5	A'	76.8990	1.7028
6	A'	99.0595	0.1512
7	A"	107.6444	0.0638
8	A"	157.9594	2.1457
9	A'	188.4967	0.0010
10	A'	230.7399	0.5581
11	A"	264.6022	0.8369
12	A'	287.1510	2.6631
13	A"	291.8055	4.5323
14	A"	392.9444	1.3196
15	A'	393.1599	0.0475
16	A"	416.8459	8.2697
17	A'	460.0816	8.9628
18	A"	467.5939	0.3109
19	A'	487.9221	0.1948
20	A"	502.8216	1.1385
21	A'	535.6361	5.7242
22	A"	563.6829	62.1014
23	A'	597.7312	0.7471
24	A"	632.5351	0.2114
25	A'	633.2420	0.0557
26	A'	683.6898	3.6025
27	A"	722.4924	11.2779
28	A'	728.5839	140.9712
29	A"	745.6414	12.0477
30	A"	812.8672	0.1521
31	A'	824.6408	1.2968
32	A"	828.9221	0.0348
33	A'	853.9237	0.0141
34	A'	859.8936	3.4412
35	A"	860.5702	0.0042
36	A'	863.9421	12.0361
37	A"	885.4852	1.7043
38	A"	886.8110	0.0411
39	A'	887.0237	0.0909
40	A'	894.0743	0.3438
41	A"	895.3075	0.9690
42	A'	999.4939	1.4012
43	A"	1008.7968	0.9291
44	A'	1017.4286	49.7073
45	A"	1021.0330	11.6796
46	A'	1022.5785	8.3062
47	A"	1068.2710	0.0203
48	A'	1069.6524	0.6560
49	A"	1125.3717	13.2519
50	A'	1127.2346	6.7284
51	A"	1146.3900	305.7736
52	A'	1216.2702	0.0460
53	A"	1216.2786	1.3905
54	A"	1234.2688	21.9228
55	A'	1234.5742	0.0813
56	A"	1256.6923	34.7120
57	A'	1259.7614	0.3968
58	A'	1329.5368	0.4224
59	A"	1344.3415	23.4767
60	A'	1367.1668	1.9695
61	A"	1369.5093	17.9474
62	A'	1381.8738	1.2997
63	A"	1391.1974	214.1305
64	A'	1468.7062	1.7516
65	A"	1470.1858	32.0578
66	A'	1508.2388	19.3787
67	A"	1509.0774	11.6230
68	A'	1554.1770	1.6399
69	A"	1554.9289	44.8158
70	A'	1649.5862	0.4300
71	A"	1650.1181	26.6238
72	A'	1674.8361	1.2256
73	A"	1674.9310	4.5652
74	A'	1686.0150	64.6931
75	A"	1709.9182	412.8096
76	A'	1747.7824	28.4541
77	A"	3198.3537	0.4965
78	A'	3198.8971	0.4431
79	A"	3215.3366	6.7436
80	A'	3215.4645	5.0136
81	A"	3216.9766	3.0770
82	A'	3219.8342	0.7604
83	A"	3222.7944	0.0014
84	A'	3226.8265	7.8303
85	A"	3230.7552	2.3789
86	A'	3231.9091	0.7167
87	A"	3238.3941	9.8090
88	A'	3238.6431	39.4164
89	A"	3247.3562	32.9961
90	A'	3247.4399	5.2502
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ