WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C20H28O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-929.399487643 Hartree
ZPE	0.437118 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-928.937964 Hartree
Enthalpy	-928.937019 Hartree
Free Energy	-929.018252 Hartree
Cv	91.828 cal/mol-K
Entropy	170.969 cal/mol-K
Dipole Moment	4.0461 Debye
Server	batch (390237)
CPU time	20136.1 sec

Step	Energy
0	-929.332924356
1	-929.378712021
2	-929.388874760
3	-929.388749007
4	-929.393702326
5	-929.394902594
6	-929.396751816
7	-929.397967351
8	-929.398871589
9	-929.399198483
10	-929.399422508
11	-929.399461389
12	-929.399474932
13	-929.399481790
14	-929.399484763
15	-929.399486320
16	-929.399487172
17	-929.399487525
18	-929.399487619
19	-929.399487643
20	-929.399487643
21	-929.399487643
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.62447	0.02083007705
b	0.08438	0.00281461384
c	0.07768	0.00259112589

Atom	Symbol	Charge
1	C	-0.269250
2	C	-0.272167
3	C	-0.322833
4	C	0.100341
5	C	0.089513
6	C	0.041747
7	C	-0.458825
8	H	0.141413
9	H	0.144977
10	H	0.142464
11	C	-0.445774
12	H	0.144991
13	H	0.147188
14	H	0.136210
15	C	-0.207978
16	C	-0.148717
17	C	0.184190
18	C	-0.537903
19	H	0.164653
20	H	0.165895
21	H	0.163958
22	C	-0.206534
23	C	-0.063280
24	C	-0.190257
25	C	0.184224
26	C	-0.251381
27	C	0.562586
28	O	-0.487786
29	O	-0.585183
30	H	0.402433
31	H	0.146655
32	C	-0.523795
33	H	0.169132
34	H	0.164556
35	H	0.165049
36	H	0.125121
37	H	0.145445
38	H	0.121363
39	H	0.128673
40	H	0.132426
41	C	-0.517783
42	H	0.165770
43	H	0.150976
44	H	0.146475
45	H	0.143424
46	H	0.140649
47	H	0.138693
48	H	0.131101
49	H	0.129630
50	H	0.127526

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	17.4689	0.3569
2	A	20.2602	0.0905
3	A	31.0912	0.9790
4	A	39.9840	0.9124
5	A	48.1580	0.1492
6	A	63.7193	0.1535
7	A	74.1873	0.6575
8	A	101.8421	0.3530
9	A	130.2435	0.0611
10	A	139.8532	1.2466
11	A	145.1794	0.4209
12	A	154.1679	0.6765
13	A	170.4794	0.5487
14	A	186.0064	1.9624
15	A	196.3757	2.1377
16	A	210.1119	4.3499
17	A	211.4191	0.8949
18	A	233.9935	4.2032
19	A	247.6235	2.6991
20	A	267.5432	0.0544
21	A	278.0599	1.4938
22	A	284.3632	0.3365
23	A	291.3862	1.1802
24	A	318.1409	0.8407
25	A	341.0723	3.8511
26	A	348.3496	0.9173
27	A	366.7196	1.0850
28	A	377.9789	1.3212
29	A	395.0345	1.4034
30	A	406.4404	4.3724
31	A	422.9867	0.9301
32	A	450.8486	3.6283
33	A	478.1511	1.1547
34	A	490.5224	0.5569
35	A	507.4037	3.4936
36	A	534.4078	4.7699
37	A	546.1131	3.4183
38	A	580.1537	11.7967
39	A	581.9912	5.8432
40	A	603.6673	12.9556
41	A	627.3741	59.1509
42	A	655.0299	23.8693
43	A	668.4298	3.0039
44	A	735.6560	6.6961
45	A	740.6948	20.1233
46	A	803.9797	4.1321
47	A	844.4571	0.9632
48	A	857.9283	15.0642
49	A	867.6321	0.3566
50	A	874.6182	12.0491
51	A	891.5825	15.3949
52	A	895.5261	6.4542
53	A	899.7747	8.7396
54	A	917.3038	8.1960
55	A	932.5410	0.0986
56	A	947.9496	0.3322
57	A	955.6027	0.7293
58	A	978.7559	13.0739
59	A	1000.7719	0.2308
60	A	1003.6912	34.9892
61	A	1013.6269	45.5617
62	A	1015.9223	3.6140
63	A	1039.0057	2.2304
64	A	1043.6232	12.9396
65	A	1048.1557	6.4425
66	A	1057.0138	2.2635
67	A	1072.3552	2.1696
68	A	1075.2145	9.4935
69	A	1079.2472	3.5924
70	A	1085.5054	2.2637
71	A	1135.1738	46.0982
72	A	1157.0014	2.2858
73	A	1165.2146	0.3161
74	A	1201.6799	45.2536
75	A	1210.9953	10.1969
76	A	1211.7809	3.6502
77	A	1226.8499	90.2441
78	A	1238.3888	3.7026
79	A	1247.6027	2.6435
80	A	1253.6208	27.4320
81	A	1297.9649	7.6537
82	A	1320.0790	3.5785
83	A	1327.0631	23.7724
84	A	1348.8619	0.3829
85	A	1363.0694	2.8391
86	A	1368.1160	4.5845
87	A	1389.1742	0.7167
88	A	1399.2533	83.2782
89	A	1401.0666	24.7411
90	A	1401.5120	11.3653
91	A	1409.1964	6.9023
92	A	1423.9189	9.1200
93	A	1425.4726	63.6407
94	A	1437.8362	7.7397
95	A	1439.0080	3.3163
96	A	1447.5509	3.3946
97	A	1451.1169	7.7489
98	A	1501.4180	2.9806
99	A	1507.7597	7.0610
100	A	1511.1321	3.9832
101	A	1511.4024	5.3956
102	A	1516.8430	5.7253
103	A	1517.7043	3.0936
104	A	1518.5122	17.4105
105	A	1518.5731	5.9435
106	A	1523.4236	13.6405
107	A	1527.0400	1.4392
108	A	1531.5369	4.5430
109	A	1537.4998	3.2491
110	A	1545.7316	4.4289
111	A	1631.2623	379.0192
112	A	1643.5951	2.8890
113	A	1663.4207	2.2544
114	A	1686.9980	18.7082
115	A	1693.4540	56.4195
116	A	1793.6744	622.8958
117	A	2993.7706	41.7151
118	A	3024.1970	27.3472
119	A	3024.6026	37.5561
120	A	3030.7429	35.1654
121	A	3040.7905	19.4635
122	A	3042.3434	18.0894
123	A	3046.9388	27.9311
124	A	3047.3896	40.1073
125	A	3049.1373	33.6384
126	A	3064.1200	30.4614
127	A	3067.6129	70.4890
128	A	3084.7262	58.3454
129	A	3091.2243	15.8233
130	A	3092.3784	16.2251
131	A	3106.6906	13.9983
132	A	3111.7732	75.2655
133	A	3119.9054	30.0061
134	A	3123.0430	40.1789
135	A	3134.1060	10.8042
136	A	3142.3526	24.3488
137	A	3144.0757	22.0293
138	A	3154.8432	18.4884
139	A	3161.0834	14.8590
140	A	3165.6010	7.7577
141	A	3181.9533	28.6601
142	A	3202.4962	6.6619
143	A	3236.9975	10.7216
144	A	3685.7544	51.1943
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.