CCCBDB calculation results Page

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.049462
HF Energy	-0.049462
Nuclear repulsion energy	253.749892

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2744	2915	20.18
2	A'	2740	2911	9.86
3	A'	2738	2908	36.18
4	A'	2730	2901	30.37
5	A'	2723	2893	16.44
6	A'	2676	2843	36.98
7	A'	2674	2841	45.73
8	A'	2664	2830	22.02
9	A'	2656	2822	4.11
10	A'	2636	2801	5.79
11	A'	1344	1428	11.37
12	A'	1325	1407	16.19
13	A'	1309	1391	37.34
14	A'	1296	1377	10.37
15	A'	1288	1368	4.62
16	A'	1284	1364	21.64
17	A'	1284	1364	12.32
18	A'	1281	1361	31.91
19	A'	1231	1308	0.61
20	A'	1207	1282	0.77
21	A'	1181	1254	0.14
22	A'	1164	1237	5.38
23	A'	1141	1213	0.35
24	A'	1052	1117	12.17
25	A'	1019	1082	5.52
26	A'	1005	1068	17.81
27	A'	899	955	18.15
28	A'	877	932	26.67
29	A'	830	882	3.96
30	A'	747	793	7.36
31	A'	511	543	5.88
32	A'	484	514	9.57
33	A'	365	388	3.20
34	A'	326	346	0.69
35	A'	231	245	0.88
36	A'	183	194	0.06
37	A"	2741	2912	8.77
38	A"	2739	2910	11.59
39	A"	2734	2904	17.64
40	A"	2676	2843	48.27
41	A"	2667	2834	7.60
42	A"	2659	2825	6.60
43	A"	1345	1429	12.69
44	A"	1334	1417	0.62
45	A"	1325	1407	10.08
46	A"	1304	1386	1.17
47	A"	1290	1370	1.42
48	A"	1283	1363	14.47
49	A"	1282	1362	8.10
50	A"	1273	1352	19.60
51	A"	1258	1337	0.20
52	A"	1228	1305	0.63
53	A"	1207	1283	0.61
54	A"	1176	1250	0.01
55	A"	1150	1221	0.06
56	A"	1121	1191	4.75
57	A"	1114	1184	0.68
58	A"	1054	1119	2.31
59	A"	999	1062	0.16
60	A"	913	970	5.74
61	A"	857	911	1.77
62	A"	799	848	54.09
63	A"	449	477	2.16
64	A"	322	342	1.25
65	A"	214	227	0.99
66	A"	87	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46220.9 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 49105.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PM6

A	B	C
0.07822	0.07176	0.04510

See section I.F.4 to change rotational constant units

Geometric Data calculated at PM6 Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.967	1.406	0.000
C2	-0.145	1.380	1.295
C3	-0.145	1.380	-1.295
C4	0.651	0.088	1.535
C5	0.651	0.088	-1.535
C6	-0.145	-1.204	1.293
C7	-0.145	-1.204	-1.293
C8	0.247	-1.936	0.000
H9	-1.598	2.317	0.000
H10	0.556	2.237	1.304
H11	0.556	2.237	-1.304
H12	-0.833	1.545	2.148
H13	-0.833	1.545	-2.148
H14	-1.676	0.551	0.000
H15	1.033	0.096	2.574
H16	1.033	0.096	-2.574
H17	1.552	0.096	0.885
H18	1.552	0.096	-0.885
H19	-1.231	-0.985	1.281
H20	-1.231	-0.985	-1.281
H21	0.008	-1.891	2.148
H22	0.008	-1.891	-2.148
H23	1.337	-2.130	0.000
H24	-0.233	-2.935	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.5340	1.5340	2.5906	2.5906	3.0259	3.0259	3.5552	1.1084	2.1709	2.1709	2.1569	2.1569	1.1101	3.5130	3.5130	2.9743	2.9743	2.7251	2.7251	4.0533	4.0533	4.2207	4.4025
C2	1.5340		2.5898	1.5366	3.2113	2.5839	3.6569	3.5814	2.1600	1.1076	2.8248	1.1084	3.5150	2.1694	2.1618	4.2430	2.1677	3.0467	2.6029	3.6616	3.3837	4.7512	4.0248	4.5062
C3	1.5340	2.5898		3.2113	1.5366	3.6569	2.5839	3.5814	2.1600	2.8248	1.1076	3.5150	1.1084	2.1694	4.2430	2.1618	3.0467	2.1677	3.6616	2.6029	4.7512	3.3837	4.0248	4.5062
C4	2.5906	1.5366	3.2113		3.0702	1.5369	3.2095	2.5722	3.5190	2.1633	3.5616	2.1681	4.2298	2.8256	1.1066	4.1264	1.1113	2.5825	2.1817	3.5528	2.1692	4.2302	2.7839	3.5041
C5	2.5906	3.2113	1.5366	3.0702		3.2095	1.5369	2.5722	3.5190	3.5616	2.1633	4.2298	2.1681	2.8256	4.1264	1.1066	2.5825	1.1113	3.5528	2.1817	4.2302	2.1692	2.7839	3.5041
C6	3.0259	2.5839	3.6569	1.5369	3.2095		2.5857	1.5366	4.0222	3.5116	4.3673	2.9595	4.4573	2.6630	2.1723	4.2459	2.1767	3.0520	1.1075	2.8016	1.1074	3.5120	2.1743	2.1626
C7	3.0259	3.6569	2.5839	3.2095	1.5369	2.5857		1.5366	4.0222	4.3673	3.5116	4.4573	2.9595	2.6630	4.2459	2.1723	3.0520	2.1767	2.8016	1.1075	3.5120	1.1074	2.1743	2.1626
C8	3.5552	3.5814	3.5814	2.5722	2.5722	1.5366	1.5366		4.6358	4.3826	4.3826	4.2302	4.2302	3.1431	3.3719	3.3719	2.5721	2.5721	2.1742	2.1742	2.1616	2.1616	1.1073	1.1085
H9	1.1084	2.1600	2.1600	3.5190	3.5190	4.0222	4.0222	4.6358		2.5197	2.5197	2.4076	2.4076	1.7679	4.2990	4.2990	3.9549	3.9549	3.5609	3.5609	4.9896	4.9896	5.3288	5.4267
H10	2.1709	1.1076	2.8248	2.1633	3.5616	3.5116	4.3673	4.3826	2.5197		2.6074	1.7675	3.7851	3.0862	2.5345	4.4547	2.3980	3.2196	3.6850	4.5008	4.2487	5.4085	4.6243	5.3920
H11	2.1709	2.8248	1.1076	3.5616	2.1633	4.3673	3.5116	4.3826	2.5197	2.6074		3.7851	1.7675	3.0862	4.4547	2.5345	3.2196	2.3980	4.5008	3.6850	5.4085	4.2487	4.6243	5.3920
H12	2.1569	1.1084	3.5150	2.1681	4.2298	2.9595	4.4573	4.2302	2.4076	1.7675	3.7851		4.2965	2.5123	2.4008	5.2800	3.0636	4.1219	2.7041	4.2796	3.5367	5.5646	4.7783	5.0043
H13	2.1569	3.5150	1.1084	4.2298	2.1681	4.4573	2.9595	4.2302	2.4076	3.7851	1.7675	4.2965		2.5123	5.2800	2.4008	4.1219	3.0636	4.2796	2.7041	5.5646	3.5367	4.7783	5.0043
H14	1.1101	2.1694	2.1694	2.8256	2.8256	2.6630	2.6630	3.1431	1.7679	3.0862	3.0862	2.5123	2.5123		3.7641	3.7641	3.3778	3.3778	2.0487	2.0487	3.6616	3.6616	4.0330	3.7727
H15	3.5130	2.1618	4.2430	1.1066	4.1264	2.1723	4.2459	3.3719	4.2990	2.5345	4.4547	2.4008	5.2800	3.7641		5.1472	1.7666	3.4973	2.8228	4.5990	2.2760	5.2241	3.4166	4.1730
H16	3.5130	4.2430	2.1618	4.1264	1.1066	4.2459	2.1723	3.3719	4.2990	4.4547	2.5345	5.2800	2.4008	3.7641	5.1472		3.4973	1.7666	4.5990	2.8228	5.2241	2.2760	3.4166	4.1730
H17	2.9743	2.1677	3.0467	1.1113	2.5825	2.1767	3.0520	2.5721	3.9549	2.3980	3.2196	3.0636	4.1219	3.3778	1.7666	3.4973		1.7700	3.0122	3.6886	2.8157	3.9410	2.4058	3.6275
H18	2.9743	3.0467	2.1677	2.5825	1.1113	3.0520	2.1767	2.5721	3.9549	3.2196	2.3980	4.1219	3.0636	3.3778	3.4973	1.7666	1.7700		3.6886	3.0122	3.9410	2.8157	2.4058	3.6275
H19	2.7251	2.6029	3.6616	2.1817	3.5528	1.1075	2.8016	2.1742	3.5609	3.6850	4.5008	2.7041	4.2796	2.0487	2.8228	4.5990	3.0122	3.6886		2.5611	1.7624	3.7560	3.0896	2.5372
H20	2.7251	3.6616	2.6029	3.5528	2.1817	2.8016	1.1075	2.1742	3.5609	4.5008	3.6850	4.2796	2.7041	2.0487	4.5990	2.8228	3.6886	3.0122	2.5611		3.7560	1.7624	3.0896	2.5372
H21	4.0533	3.3837	4.7512	2.1692	4.2302	1.1074	3.5120	2.1616	4.9896	4.2487	5.4085	3.5367	5.5646	3.6616	2.2760	5.2241	2.8157	3.9410	1.7624	3.7560		4.2957	2.5373	2.4004
H22	4.0533	4.7512	3.3837	4.2302	2.1692	3.5120	1.1074	2.1616	4.9896	5.4085	4.2487	5.5646	3.5367	3.6616	5.2241	2.2760	3.9410	2.8157	3.7560	1.7624	4.2957		2.5373	2.4004
H23	4.2207	4.0248	4.0248	2.7839	2.7839	2.1743	2.1743	1.1073	5.3288	4.6243	4.6243	4.7783	4.7783	4.0330	3.4166	3.4166	2.4058	2.4058	3.0896	3.0896	2.5373	2.5373		1.7640
H24	4.4025	4.5062	4.5062	3.5041	3.5041	2.1626	2.1626	1.1085	5.4267	5.3920	5.3920	5.0043	5.0043	3.7727	4.1730	4.1730	3.6275	3.6275	2.5372	2.5372	2.4004	2.4004	1.7640

picture of cyclooctane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.064	C1	C2	H10	109.476
C1	C2	H12	108.346	C1	C3	C5	115.064
C1	C3	H11	109.476	C1	C3	H13	108.346
C2	C1	C3	115.159	C2	C1	H9	108.581
C2	C1	H14	109.215	C2	C4	C6	114.431
C2	C4	H15	108.651	C2	C4	H17	108.838
C3	C1	H9	108.581	C3	C1	H14	109.215
C3	C5	C7	114.431	C3	C5	H16	108.651
C3	C5	H18	108.838	C4	C2	H10	108.715
C4	C2	H12	109.031	C4	C6	C8	113.627
C4	C6	H19	110.121	C4	C6	H21	109.157
C5	C3	H11	108.715	C5	C3	H13	109.031
C5	C7	C8	113.627	C5	C7	H20	110.121
C5	C7	H22	109.157	C6	C4	H15	109.439
C6	C4	H17	109.513	C6	C8	C7	114.568
C6	C8	H23	109.579	C6	C8	H24	108.601
C7	C5	H16	109.439	C7	C5	H18	109.513
C7	C8	H23	109.579	C7	C8	H24	108.601
C8	C6	H19	109.561	C8	C6	H21	108.593
C8	C7	H20	109.561	C8	C7	H22	108.593
H9	C1	H14	105.663	H10	C2	H12	105.808
H11	C3	H13	105.808	H15	C4	H17	105.594
H16	C5	H18	105.594	H19	C6	H21	105.445
H20	C7	H22	105.445	H23	C8	H24	105.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₈H₁₆ (cyclooctane)

using model chemistry: PM6

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H16 (cyclooctane)

using model chemistry: PM6

States and conformations

All results from a given calculation for C₈H₁₆ (cyclooctane)