WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C10H16O
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-465.885830546 Hartree
ZPE	0.242607 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-465.632737 Hartree
Enthalpy	-465.631793 Hartree
Free Energy	-465.677700 Hartree
Cv	43.041 cal/mol-K
Entropy	96.621 cal/mol-K
Dipole Moment	3.1365 Debye
Server	chem344 (2213819)
CPU time	126023.5 sec

Step	Energy
0	-465.877583049
1	-465.885593111
2	-465.885739969
3	-465.885797098
4	-465.885805551
5	-465.885830296
6	-465.885829868
7	-465.885829963
8	-465.885830546
9	-465.885830546
10	-465.885830546
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.45978	0.04869301949
b	1.19653	0.03991194468
c	1.10710	0.03692888098

Atom	Symbol	Charge
1	C	-0.356143
2	C	-0.319576
3	C	-0.110752
4	C	-0.357440
5	C	0.193402
6	C	0.043676
7	C	0.018266
8	C	-0.431059
9	H	0.149697
10	H	0.144124
11	H	0.151967
12	C	-0.437334
13	H	0.139282
14	H	0.151765
15	H	0.153149
16	C	-0.369136
17	H	0.135090
18	H	0.158556
19	H	0.145153
20	O	-0.310029
21	H	0.167885
22	H	0.167900
23	H	0.146418
24	H	0.145441
25	H	0.151446
26	H	0.164166
27	H	0.164088

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	108.4235	3.7994
2	A	163.5986	0.2939
3	A	197.9142	0.1418
4	A	219.2999	0.0779
5	A	236.5169	0.8700
6	A	256.1267	0.1565
7	A	265.3261	1.1829
8	A	307.6728	1.7422
9	A	314.9169	0.3910
10	A	388.6405	0.8788
11	A	408.1771	0.2266
12	A	427.1900	1.2668
13	A	484.2428	0.8777
14	A	526.4828	5.0328
15	A	562.7590	1.9796
16	A	583.3170	0.6989
17	A	625.6095	0.7622
18	A	662.8894	2.0403
19	A	724.9380	0.5727
20	A	771.9233	6.7119
21	A	844.5880	0.3360
22	A	874.3637	2.1370
23	A	885.3798	0.4321
24	A	936.2860	0.7993
25	A	949.6522	2.0908
26	A	963.2383	2.0131
27	A	979.9403	1.2807
28	A	982.6958	2.8886
29	A	1011.3987	0.3531
30	A	1034.8079	2.3168
31	A	1046.0545	6.5718
32	A	1073.6053	30.8107
33	A	1102.3929	3.1094
34	A	1118.8875	4.1384
35	A	1163.2670	1.6498
36	A	1186.6841	1.3852
37	A	1196.4068	2.0648
38	A	1226.1067	0.5937
39	A	1230.4563	3.1850
40	A	1259.9895	0.9230
41	A	1273.2682	0.2217
42	A	1285.3664	2.3661
43	A	1312.9128	10.7054
44	A	1331.4557	0.8576
45	A	1337.0140	2.5143
46	A	1366.1153	9.8780
47	A	1412.5524	7.6428
48	A	1417.2901	5.6233
49	A	1431.8375	12.5520
50	A	1467.6840	11.2735
51	A	1485.3734	3.0474
52	A	1489.1178	5.5866
53	A	1494.3981	9.9247
54	A	1500.9113	5.5976
55	A	1505.4165	2.1650
56	A	1520.4256	1.6917
57	A	1521.5588	5.4320
58	A	1540.1519	5.4900
59	A	1877.6849	253.6850
60	A	3048.2515	14.2169
61	A	3052.1498	18.5934
62	A	3053.7838	23.0470
63	A	3071.5024	19.6935
64	A	3081.4225	16.5623
65	A	3082.8861	15.2094
66	A	3101.7224	28.5833
67	A	3108.2451	9.7526
68	A	3109.5422	1.4330
69	A	3119.1514	19.8461
70	A	3121.9772	8.5255
71	A	3124.2069	13.2825
72	A	3127.7691	45.0970
73	A	3133.3603	4.0727
74	A	3135.6476	10.6049
75	A	3147.9753	19.3989
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN