All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-393.748444
Energy at 298.15K	-393.771831
HF Energy	-393.748444
Nuclear repulsion energy	514.724787

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3055	3005	0.00
2	Ag	2977	2928	0.00
3	Ag	2962	2913	0.00
4	Ag	2951	2902	0.00
5	Ag	2945	2896	0.00
6	Ag	2943	2895	0.00
7	Ag	1493	1468	0.00
8	Ag	1482	1458	0.00
9	Ag	1470	1446	0.00
10	Ag	1466	1442	0.00
11	Ag	1462	1437	0.00
12	Ag	1390	1367	0.00
13	Ag	1373	1350	0.00
14	Ag	1369	1347	0.00
15	Ag	1320	1298	0.00
16	Ag	1243	1222	0.00
17	Ag	1133	1114	0.00
18	Ag	1060	1042	0.00
19	Ag	1059	1042	0.00
20	Ag	1020	1003	0.00
21	Ag	1010	993	0.00
22	Ag	882	868	0.00
23	Ag	490	482	0.00
24	Ag	348	343	0.00
25	Ag	219	215	0.00
26	Ag	127	125	0.00
27	Au	3049	2999	108.73
28	Au	3013	2964	203.34
29	Au	3000	2951	3.65
30	Au	2982	2933	0.10
31	Au	2969	2920	0.08
32	Au	1482	1457	13.80
33	Au	1310	1288	0.10
34	Au	1303	1281	0.73
35	Au	1267	1246	0.06
36	Au	1198	1178	0.08
37	Au	1025	1008	0.19
38	Au	907	892	0.81
39	Au	786	773	1.16
40	Au	725	713	2.25
41	Au	720	708	8.71
42	Au	247	243	0.00
43	Au	154	151	0.00
44	Au	130	128	0.00
45	Au	54	53	0.00
46	Au	31	31	0.00
47	Bg	3049	2999	0.00
48	Bg	3008	2958	0.00
49	Bg	2991	2942	0.00
50	Bg	2974	2925	0.00
51	Bg	2967	2918	0.00
52	Bg	1482	1457	0.00
53	Bg	1311	1289	0.00
54	Bg	1296	1274	0.00
55	Bg	1292	1271	0.00
56	Bg	1232	1212	0.00
57	Bg	1178	1158	0.00
58	Bg	971	955	0.00
59	Bg	842	829	0.00
60	Bg	745	733	0.00
61	Bg	719	708	0.00
62	Bg	246	242	0.00
63	Bg	165	162	0.00
64	Bg	107	105	0.00
65	Bg	78	77	0.00
66	Bu	3055	3005	77.06
67	Bu	2977	2928	83.98
68	Bu	2963	2914	209.91
69	Bu	2957	2908	22.90
70	Bu	2946	2897	3.56
71	Bu	2943	2894	0.26
72	Bu	1495	1470	8.76
73	Bu	1489	1464	1.26
74	Bu	1476	1451	0.80
75	Bu	1465	1441	0.50
76	Bu	1462	1438	0.00
77	Bu	1390	1367	3.19
78	Bu	1375	1352	1.36
79	Bu	1351	1329	1.97
80	Bu	1282	1261	2.37
81	Bu	1203	1183	4.10
82	Bu	1093	1075	6.67
83	Bu	1061	1043	0.29
84	Bu	1043	1025	0.32
85	Bu	981	965	0.02
86	Bu	890	876	4.76
87	Bu	461	454	0.06
88	Bu	392	385	0.15
89	Bu	232	228	0.03
90	Bu	48	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65138.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 64063.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.28093	0.00836	0.00825

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	0.000
C2	-0.000	-0.768	0.000
C3	-1.406	1.384	0.000
C4	1.406	-1.384	0.000
C5	-1.406	2.919	0.000
C6	1.406	-2.919	0.000
C7	-2.813	3.535	0.000
C8	2.813	-3.535	0.000
C9	-2.801	5.069	0.000
C10	2.801	-5.069	0.000
H11	0.560	1.133	0.884
H12	0.560	1.133	-0.884
H13	-0.560	-1.133	0.884
H14	-0.560	-1.133	-0.884
H15	-1.966	1.018	-0.885
H16	-1.966	1.018	0.885
H17	1.966	-1.018	-0.885
H18	1.966	-1.018	0.885
H19	-0.847	3.286	0.884
H20	-0.847	3.286	-0.884
H21	0.847	-3.286	0.884
H22	0.847	-3.286	-0.884
H23	-3.370	3.169	-0.884
H24	-3.370	3.169	0.884
H25	3.370	-3.169	-0.884
H26	3.370	-3.169	0.884
H27	-3.824	5.483	0.000
H28	-2.280	5.464	0.890
H29	-2.280	5.464	-0.890
H30	3.824	-5.483	0.000
H31	2.280	-5.464	0.890
H32	2.280	-5.464	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5354	1.5354	2.5702	2.5702	3.9457	3.9461	5.1408	5.1328	6.4737	1.1086	1.1086	2.1702	2.1702	2.1703	2.1703	2.7991	2.7991	2.8001	2.8001	4.2343	4.2343	4.2316	4.2316	5.2570	5.2570	6.0712	5.2956	5.2956	7.3277	6.6948	6.6948
C2	1.5354		2.5702	1.5354	3.9457	2.5702	5.1408	3.9461	6.4737	5.1328	2.1702	2.1702	1.1086	1.1086	2.7991	2.7991	2.1703	2.1703	4.2343	4.2343	2.8001	2.8001	5.2570	5.2570	4.2316	4.2316	7.3277	6.6948	6.6948	6.0712	5.2956	5.2956
C3	1.5354	2.5702		3.9459	1.5353	5.1404	2.5706	6.4806	3.9402	7.7030	2.1702	2.1702	2.7991	2.7991	1.1087	1.1087	4.2335	4.2335	2.1708	2.1708	5.2596	5.2596	2.7974	2.7974	6.6576	6.6576	4.7592	4.2664	4.2664	8.6319	7.8273	7.8273
C4	2.5702	1.5354	3.9459		5.1404	1.5353	6.4806	2.5706	7.7030	3.9402	2.7991	2.7991	2.1702	2.1702	4.2335	4.2335	1.1087	1.1087	5.2596	5.2596	2.1708	2.1708	6.6576	6.6576	2.7974	2.7974	8.6319	7.8273	7.8273	4.7592	4.2664	4.2664
C5	2.5702	3.9457	1.5353	5.1404		6.4801	1.5355	7.7110	2.5626	9.0280	2.7991	2.7991	4.2333	4.2333	2.1701	2.1701	5.2586	5.2586	1.1088	1.1088	6.6602	6.6602	2.1682	2.1682	7.7884	7.7884	3.5242	2.8340	2.8340	9.8970	9.2005	9.2005
C6	3.9457	2.5702	5.1404	1.5353	6.4801		7.7110	1.5355	9.0280	2.5626	4.2333	4.2333	2.7991	2.7991	5.2586	5.2586	2.1701	2.1701	6.6602	6.6602	1.1088	1.1088	7.7884	7.7884	2.1682	2.1682	9.8970	9.2005	9.2005	3.5242	2.8340	2.8340
C7	3.9461	5.1408	2.5706	6.4806	1.5355	7.7110		9.0356	1.5332	10.2736	4.2336	4.2336	5.2590	5.2590	2.7996	2.7996	6.6596	6.6596	2.1696	2.1696	7.7913	7.7913	1.1076	1.1076	9.1629	9.1629	2.1945	2.1896	2.1896	11.1973	10.3784	10.3784
C8	5.1408	3.9461	6.4806	2.5706	7.7110	1.5355	9.0356		10.2736	1.5332	5.2590	5.2590	4.2336	4.2336	6.6596	6.6596	2.7996	2.7996	7.7913	7.7913	2.1696	2.1696	9.1629	9.1629	1.1076	1.1076	11.1973	10.3784	10.3784	2.1945	2.1896	2.1896
C9	5.1328	6.4737	3.9402	7.7030	2.5626	9.0280	1.5332	10.2736		11.5824	5.2501	5.2501	6.6538	6.6538	4.2295	4.2295	7.7817	7.7817	2.7892	2.7892	9.1590	9.1590	2.1712	2.1712	10.3309	10.3309	1.1037	1.1048	1.1048	12.4593	11.7277	11.7277
C10	6.4737	5.1328	7.7030	3.9402	9.0280	2.5626	10.2736	1.5332	11.5824		6.6538	6.6538	5.2501	5.2501	7.7817	7.7817	4.2295	4.2295	9.1590	9.1590	2.7892	2.7892	10.3309	10.3309	2.1712	2.1712	12.4593	11.7277	11.7277	1.1037	1.1048	1.1048
H11	1.1086	2.1702	2.1702	2.7991	2.7991	4.2333	4.2336	5.2590	5.2501	6.6538		1.7690	2.5281	3.0855	3.0856	2.5281	3.1202	2.5702	2.5712	3.1210	4.4284	4.7687	4.7660	4.4257	5.4349	5.1391	6.2385	5.1782	5.4739	7.4308	6.8177	7.0449
H12	1.1086	2.1702	2.1702	2.7991	2.7991	4.2333	4.2336	5.2590	5.2501	6.6538	1.7690		3.0855	2.5281	2.5281	3.0856	2.5702	3.1202	3.1210	2.5712	4.7687	4.4284	4.4257	4.7660	5.1391	5.4349	6.2385	5.4739	5.1782	7.4308	7.0449	6.8177
H13	2.1702	1.1086	2.7991	2.1702	4.2333	2.7991	5.2590	4.2336	6.6538	5.2501	2.5281	3.0855		1.7690	3.1202	2.5702	3.0856	2.5281	4.4284	4.7687	2.5712	3.1210	5.4349	5.1391	4.7660	4.4257	7.4308	6.8177	7.0449	6.2385	5.1782	5.4739
H14	2.1702	1.1086	2.7991	2.1702	4.2333	2.7991	5.2590	4.2336	6.6538	5.2501	3.0855	2.5281	1.7690		2.5702	3.1202	2.5281	3.0856	4.7687	4.4284	3.1210	2.5712	5.1391	5.4349	4.4257	4.7660	7.4308	7.0449	6.8177	6.2385	5.4739	5.1782
H15	2.1703	2.7991	1.1087	4.2335	2.1701	5.2586	2.7996	6.6596	4.2295	7.7817	3.0856	2.5281	3.1202	2.5702		1.7690	4.4276	4.7679	3.0860	2.5286	5.4373	5.1414	2.5689	3.1188	6.7827	7.0094	4.9165	4.7972	4.4568	8.7504	7.9491	7.7484
H16	2.1703	2.7991	1.1087	4.2335	2.1701	5.2586	2.7996	6.6596	4.2295	7.7817	2.5281	3.0856	2.5702	3.1202	1.7690		4.7679	4.4276	2.5286	3.0860	5.1414	5.4373	3.1188	2.5689	7.0094	6.7827	4.9165	4.4568	4.7972	8.7504	7.7484	7.9491
H17	2.7991	2.1703	4.2335	1.1087	5.2586	2.1701	6.6596	2.7996	7.7817	4.2295	3.1202	2.5702	3.0856	2.5281	4.4276	4.7679		1.7690	5.4373	5.1414	3.0860	2.5286	6.7827	7.0094	2.5689	3.1188	8.7504	7.9491	7.7484	4.9165	4.7972	4.4568
H18	2.7991	2.1703	4.2335	1.1087	5.2586	2.1701	6.6596	2.7996	7.7817	4.2295	2.5702	3.1202	2.5281	3.0856	4.7679	4.4276	1.7690		5.1414	5.4373	2.5286	3.0860	7.0094	6.7827	3.1188	2.5689	8.7504	7.7484	7.9491	4.9165	4.4568	4.7972
H19	2.8001	4.2343	2.1708	5.2596	1.1088	6.6602	2.1696	7.7913	2.7892	9.1590	2.5712	3.1210	4.4284	4.7687	3.0860	2.5286	5.4373	5.1414		1.7690	6.7862	7.0130	3.0833	2.5258	7.9105	7.7103	3.8043	2.6070	3.1538	9.9746	9.2913	9.4594
H20	2.8001	4.2343	2.1708	5.2596	1.1088	6.6602	2.1696	7.7913	2.7892	9.1590	3.1210	2.5712	4.7687	4.4284	2.5286	3.0860	5.1414	5.4373	1.7690		7.0130	6.7862	2.5258	3.0833	7.7103	7.9105	3.8043	3.1538	2.6070	9.9746	9.4594	9.2913
H21	4.2343	2.8001	5.2596	2.1708	6.6602	1.1088	7.7913	2.1696	9.1590	2.7892	4.4284	4.7687	2.5712	3.1210	5.4373	5.1414	3.0860	2.5286	6.7862	7.0130		1.7690	7.9105	7.7103	3.0833	2.5258	9.9746	9.2913	9.4594	3.8043	2.6070	3.1538
H22	4.2343	2.8001	5.2596	2.1708	6.6602	1.1088	7.7913	2.1696	9.1590	2.7892	4.7687	4.4284	3.1210	2.5712	5.1414	5.4373	2.5286	3.0860	7.0130	6.7862	1.7690		7.7103	7.9105	2.5258	3.0833	9.9746	9.4594	9.2913	3.8043	3.1538	2.6070
H23	4.2316	5.2570	2.7974	6.6576	2.1682	7.7884	1.1076	9.1629	2.1712	10.3309	4.7660	4.4257	5.4349	5.1391	2.5689	3.1188	6.7827	7.0094	3.0833	2.5258	7.9105	7.7103		1.7679	9.2522	9.4196	2.5184	3.0989	2.5406	11.2870	10.4687	10.3172
H24	4.2316	5.2570	2.7974	6.6576	2.1682	7.7884	1.1076	9.1629	2.1712	10.3309	4.4257	4.7660	5.1391	5.4349	3.1188	2.5689	7.0094	6.7827	2.5258	3.0833	7.7103	7.9105	1.7679		9.4196	9.2522	2.5184	2.5406	3.0989	11.2870	10.3172	10.4687
H25	5.2570	4.2316	6.6576	2.7974	7.7884	2.1682	9.1629	1.1076	10.3309	2.1712	5.4349	5.1391	4.7660	4.4257	6.7827	7.0094	2.5689	3.1188	7.9105	7.7103	3.0833	2.5258	9.2522	9.4196		1.7679	11.2870	10.4687	10.3172	2.5184	3.0989	2.5406
H26	5.2570	4.2316	6.6576	2.7974	7.7884	2.1682	9.1629	1.1076	10.3309	2.1712	5.1391	5.4349	4.4257	4.7660	7.0094	6.7827	3.1188	2.5689	7.7103	7.9105	2.5258	3.0833	9.4196	9.2522	1.7679		11.2870	10.3172	10.4687	2.5184	2.5406	3.0989
H27	6.0712	7.3277	4.7592	8.6319	3.5242	9.8970	2.1945	11.1973	1.1037	12.4593	6.2385	6.2385	7.4308	7.4308	4.9165	4.9165	8.7504	8.7504	3.8043	3.8043	9.9746	9.9746	2.5184	2.5184	11.2870	11.2870		1.7828	1.7828	13.3697	12.5651	12.5651
H28	5.2956	6.6948	4.2664	7.8273	2.8340	9.2005	2.1896	10.3784	1.1048	11.7277	5.1782	5.4739	6.8177	7.0449	4.7972	4.4568	7.9491	7.7484	2.6070	3.1538	9.2913	9.4594	3.0989	2.5406	10.4687	10.3172	1.7828		1.7808	12.5651	11.8405	11.9737
H29	5.2956	6.6948	4.2664	7.8273	2.8340	9.2005	2.1896	10.3784	1.1048	11.7277	5.4739	5.1782	7.0449	6.8177	4.4568	4.7972	7.7484	7.9491	3.1538	2.6070	9.4594	9.2913	2.5406	3.0989	10.3172	10.4687	1.7828	1.7808		12.5651	11.9737	11.8405
H30	7.3277	6.0712	8.6319	4.7592	9.8970	3.5242	11.1973	2.1945	12.4593	1.1037	7.4308	7.4308	6.2385	6.2385	8.7504	8.7504	4.9165	4.9165	9.9746	9.9746	3.8043	3.8043	11.2870	11.2870	2.5184	2.5184	13.3697	12.5651	12.5651		1.7828	1.7828
H31	6.6948	5.2956	7.8273	4.2664	9.2005	2.8340	10.3784	2.1896	11.7277	1.1048	6.8177	7.0449	5.1782	5.4739	7.9491	7.7484	4.7972	4.4568	9.2913	9.4594	2.6070	3.1538	10.4687	10.3172	3.0989	2.5406	12.5651	11.8405	11.9737	1.7828		1.7808
H32	6.6948	5.2956	7.8273	4.2664	9.2005	2.8340	10.3784	2.1896	11.7277	1.1048	7.0449	6.8177	5.4739	5.1782	7.7484	7.9491	4.4568	4.7972	9.4594	9.2913	3.1538	2.6070	10.3172	10.4687	2.5406	3.0989	12.5651	11.9737	11.8405	1.7828	1.7808

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.646		C1	C2	H13	109.266
C1	C2	H14	109.266		C1	C3	C5	113.649
C1	C3	H15	109.264		C1	C3	H16	109.264
C2	C1	C3	113.646		C2	C1	H11	109.266
C2	C1	H12	109.266		C2	C4	C6	113.649
C2	C4	H17	109.264		C2	C4	H18	109.264
C3	C1	H11	109.264		C3	C1	H12	109.264
C3	C5	C7	113.673		C3	C5	H19	109.314
C3	C5	H20	109.314		C4	C2	H13	109.264
C4	C2	H14	109.264		C4	C6	C8	113.673
C4	C6	H21	109.314		C4	C6	H22	109.314
C5	C3	H15	109.263		C5	C3	H16	109.263
C5	C7	C9	113.252		C5	C7	H23	109.161
C5	C7	H24	109.161		C6	C4	H17	109.263
C6	C4	H18	109.263		C6	C8	C10	113.252
C6	C8	H25	109.161		C6	C8	H26	109.161
C7	C5	H19	109.209		C7	C5	H20	109.209
C7	C9	H27	111.623		C7	C9	H28	111.161
C7	C9	H29	111.161		C8	C6	H21	109.209
C8	C6	H22	109.209		C8	C10	H30	111.623
C8	C10	H31	111.161		C8	C10	H32	111.161
C9	C7	H23	109.554		C9	C7	H24	109.554
C10	C8	H25	109.554		C10	C8	H26	109.554
H11	C1	H12	105.841		H13	C2	H14	105.841
H15	C3	H16	105.843		H17	C4	H18	105.843
H19	C5	H20	105.826		H21	C6	H22	105.826
H23	C7	H24	105.892		H25	C8	H26	105.892
H27	C9	H28	107.649		H27	C9	H29	107.649
H28	C9	H29	107.397		H30	C10	H31	107.649
H30	C10	H32	107.649		H31	C10	H32	107.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.282
2	C	-0.282
3	C	-0.281
4	C	-0.281
5	C	-0.274
6	C	-0.274
7	C	-0.279
8	C	-0.279
9	C	-0.482
10	C	-0.482
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.141
16	H	0.141
17	H	0.141
18	H	0.141
19	H	0.140
20	H	0.140
21	H	0.140
22	H	0.140
23	H	0.145
24	H	0.145
25	H	0.145
26	H	0.145
27	H	0.155
28	H	0.155
29	H	0.155
30	H	0.155
31	H	0.155
32	H	0.155

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -68.158 0.134 0.000 y 0.134 -69.379 0.000 z 0.000 0.000 -66.666

Traceless   x y z x -0.136 0.134 0.000 y 0.134 -1.967 0.000 z 0.000 0.000 2.103

Polar 3z2-r2 4.205 x2-y2 1.221 xy 0.134 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	16.555	-3.122	0.000
y	-3.122	19.751	0.000
z	0.000	0.000	14.180

<r²> (average value of r²) Ų

<r2>	1272.566
(<r2>)1/2	35.673