WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C17H14O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-726.733669943 Hartree
MP2 Energy	-729.05719951481 Hartree
ZPE	0.259119 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-728.782481 Hartree
Enthalpy	-728.781537 Hartree
Free Energy	-728.845549 Hartree
Cv	60.107 cal/mol-K
Entropy	134.724 cal/mol-K
Dipole Moment	1.9065 Debye
Server	batch (203265)
CPU time	926730.5 sec

Step	Energy
0	-726.541162849
1	-726.645449058
2	-726.695319230
3	-726.725828528
4	-726.715037768
5	-726.723876874
6	-726.731799476
7	-726.733379016
8	-726.733967783
9	-726.733971468
10	-726.733890579
11	-726.733565358
12	-726.733396392
13	-726.733123668
14	-726.733171548
15	-726.733196933
16	-726.733398460
17	-726.733472711
18	-726.733623665
19	-726.733675726
20	-726.733637461
21	-726.733633695
22	-726.733638633
23	-726.733649211
24	-726.733665354
25	-726.733680033
26	-726.733683581
27	-726.733671796
28	-726.733670331
29	-726.733669943
30	-726.733669943
31	-726.733669943
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.05900	0.03532443768
b	0.17160	0.00572395987
c	0.15162	0.00505749881

Atom	Symbol	Charge
1	C	-0.313560
2	C	0.565988
3	C	-0.313605
4	C	-0.132709
5	C	-0.014767
6	C	-0.213329
7	C	-0.207963
8	C	-0.190042
9	C	-0.214380
10	C	-0.182890
11	H	0.270816
12	H	0.204188
13	H	0.204327
14	H	0.201656
15	H	0.202171
16	H	0.203384
17	H	0.201263
18	O	-0.602287
19	C	-0.132740
20	C	-0.014760
21	C	-0.182388
22	C	-0.214393
23	C	-0.190060
24	C	-0.207952
25	C	-0.213285
26	H	0.202163
27	H	0.201649
28	H	0.204315
29	H	0.204172
30	H	0.270324
31	H	0.203431
32	H	0.201262

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	10.5887	0.0283
2	A	13.7362	0.5104
3	A	30.6123	0.1338
4	A	30.9558	3.7179
5	A	65.9189	0.0611
6	A	122.9735	0.6677
7	A	165.3595	2.1534
8	A	179.1798	0.0405
9	A	184.7690	0.2085
10	A	267.1375	2.6216
11	A	277.5071	0.0213
12	A	319.1215	6.6196
13	A	394.4440	0.2802
14	A	400.0711	0.0518
15	A	400.1565	1.9812
16	A	427.0875	27.9172
17	A	460.8100	10.6042
18	A	480.3649	0.0267
19	A	514.9433	0.1847
20	A	521.6947	0.4597
21	A	556.5475	2.0916
22	A	565.0315	6.2752
23	A	628.1335	0.1499
24	A	634.8063	1.8512
25	A	674.3471	0.0090
26	A	685.8826	46.4107
27	A	723.4137	0.5359
28	A	725.2350	88.0936
29	A	764.6690	32.9502
30	A	786.5034	1.9916
31	A	795.1425	0.7699
32	A	831.9599	6.7865
33	A	832.3034	1.3305
34	A	833.4590	65.6946
35	A	869.2157	4.4413
36	A	873.2630	0.7353
37	A	882.7814	17.7625
38	A	891.1960	0.5251
39	A	897.3930	19.9699
40	A	900.9979	12.9488
41	A	901.2417	3.8900
42	A	965.4726	0.1084
43	A	981.0275	0.6473
44	A	982.0869	1.6323
45	A	1021.7371	5.2545
46	A	1022.2561	0.1151
47	A	1070.9898	2.2760
48	A	1072.2080	1.8382
49	A	1122.5825	138.4841
50	A	1130.8929	5.8740
51	A	1137.9376	160.6647
52	A	1215.6830	0.5959
53	A	1215.9911	0.1141
54	A	1223.9762	7.0092
55	A	1230.6758	1.8192
56	A	1240.9548	9.0023
57	A	1242.0999	0.0630
58	A	1313.2111	0.9611
59	A	1318.8382	4.6308
60	A	1383.1525	6.5270
61	A	1384.9724	10.8629
62	A	1464.6271	9.7111
63	A	1466.6344	1.2325
64	A	1479.2328	3.8378
65	A	1490.3441	10.0074
66	A	1507.2305	9.3053
67	A	1511.4730	7.0416
68	A	1552.7602	2.7755
69	A	1554.6349	28.7270
70	A	1644.6051	1.9744
71	A	1646.7163	24.1450
72	A	1673.2180	0.1300
73	A	1673.4897	7.4433
74	A	1674.9030	1.7486
75	A	1691.4203	302.1161
76	A	1729.7606	27.7107
77	A	3169.7011	4.7121
78	A	3170.1867	12.7655
79	A	3204.6780	3.2406
80	A	3209.1650	6.4939
81	A	3209.4033	0.4971
82	A	3212.7266	21.5727
83	A	3222.6091	0.4091
84	A	3222.6321	1.5447
85	A	3233.6297	16.8162
86	A	3233.6725	24.5228
87	A	3244.4464	30.6611
88	A	3244.5237	12.0032
89	A	3302.0005	1.9889
90	A	3302.1661	13.7135
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON