WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C20H16
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-771.736272214 Hartree
ZPE	0.297180 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-771.423771 Hartree
Enthalpy	-771.422826 Hartree
Free Energy	-771.484448 Hartree
Cv	61.990 cal/mol-K
Entropy	129.694 cal/mol-K
Dipole Moment	0.0200 Debye
Server	default (2765616)
CPU time	24245.4 sec

Step	Energy
0	-771.666763012
1	-771.719830952
2	-771.729822161
3	-771.730172327
4	-771.730234492
5	-771.730243524
6	-771.730246034
7	-771.730249953
8	-771.730253043
9	-771.730257549
10	-771.730262960
11	-771.730274287
12	-771.664623862
13	-771.730412638
14	-771.724446129
15	-771.730921630
16	-771.731611570
17	-771.733056245
18	-771.733467148
19	-771.734396947
20	-771.734868206
21	-771.735408397
22	-771.735847299
23	-771.735913920
24	-771.736059765
25	-771.736218275
26	-771.736258892
27	-771.736269029
28	-771.736271760
29	-771.736272093
30	-771.736272214
31	-771.736272214
32	-771.736272214
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.40080	0.01336924894
b	0.29046	0.00968870271
c	0.18305	0.00610589076

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	23.1345	0.0030
2	A	24.3865	0.0799
3	A	40.1887	0.0324
4	A	70.2636	0.1931
5	A	76.7199	0.2865
6	A	77.2792	0.0172
7	A	186.0639	0.0167
8	A	226.8641	0.6569
9	A	230.5171	0.1693
10	A	251.7693	2.3537
11	A	305.9318	0.2346
12	A	307.0307	0.8750
13	A	412.3032	3.4754
14	A	417.6824	0.0746
15	A	417.7123	0.0468
16	A	449.9728	0.4169
17	A	479.5830	0.3893
18	A	513.5085	1.3199
19	A	545.6437	11.9252
20	A	591.5785	7.8445
21	A	627.0484	18.2415
22	A	632.0408	0.3087
23	A	634.9445	0.5589
24	A	655.4101	0.9173
25	A	661.8387	0.0009
26	A	714.5547	8.2464
27	A	714.7556	35.1901
28	A	742.8972	2.7761
29	A	753.5534	6.1363
30	A	755.2437	18.5411
31	A	774.8932	44.1842
32	A	815.6591	4.0512
33	A	848.0367	0.0021
34	A	861.6109	0.1900
35	A	862.8408	0.0668
36	A	881.9804	1.1117
37	A	905.6513	0.0350
38	A	912.9833	1.0737
39	A	919.2548	1.5486
40	A	928.7503	0.7925
41	A	945.6454	0.7222
42	A	953.0397	1.8678
43	A	968.4128	0.1174
44	A	968.7415	0.0310
45	A	984.2419	0.0759
46	A	994.9941	0.0715
47	A	995.7338	0.0003
48	A	1017.9560	0.7979
49	A	1018.0923	0.5406
50	A	1031.9097	2.2633
51	A	1058.9376	5.3042
52	A	1059.4747	2.8472
53	A	1102.6869	1.1658
54	A	1112.2835	3.3041
55	A	1114.7549	4.0382
56	A	1158.2429	0.2604
57	A	1180.6637	10.8994
58	A	1184.1024	0.2260
59	A	1192.3623	0.0293
60	A	1192.5257	0.2524
61	A	1199.2417	0.5000
62	A	1213.0974	1.1828
63	A	1214.8004	1.1577
64	A	1215.6164	0.7111
65	A	1237.7862	0.1022
66	A	1238.4594	6.7627
67	A	1303.1801	3.3415
68	A	1306.9118	3.8716
69	A	1314.7954	4.5725
70	A	1361.4998	2.1660
71	A	1365.2585	1.1756
72	A	1372.3472	0.2554
73	A	1381.8553	0.9527
74	A	1404.0409	13.3359
75	A	1500.3661	6.1422
76	A	1502.5107	9.3919
77	A	1505.0027	1.8907
78	A	1511.0355	19.8594
79	A	1545.2751	8.0616
80	A	1546.2408	21.9067
81	A	1641.1895	0.1490
82	A	1641.5272	1.3502
83	A	1648.4790	0.0966
84	A	1661.1244	7.5870
85	A	1663.8590	14.5713
86	A	1665.0735	0.2364
87	A	3061.1258	6.2936
88	A	3067.8463	26.2595
89	A	3174.1900	13.7007
90	A	3174.3422	0.5361
91	A	3177.4841	0.0811
92	A	3180.4722	0.1356
93	A	3180.5924	0.0000
94	A	3188.8673	9.7121
95	A	3190.0121	32.3811
96	A	3190.1019	0.5256
97	A	3197.5649	26.1420
98	A	3197.6696	49.1612
99	A	3198.7142	28.0413
100	A	3205.5391	36.1633
101	A	3207.3627	40.7347
102	A	3207.5642	6.6257
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519