All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-393.911457
Energy at 298.15K	-393.935211
HF Energy	-393.911457
Nuclear repulsion energy	519.139043

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 PBE1PBE/6-311G*

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	3122	2992	0.00
2	Ag	3045	2919	0.00
3	Ag	3038	2912	0.00
4	Ag	3027	2902	0.00
5	Ag	3023	2897	0.00
6	Ag	3020	2895	0.00
7	Ag	1523	1460	0.00
8	Ag	1513	1450	0.00
9	Ag	1500	1438	0.00
10	Ag	1495	1433	0.00
11	Ag	1491	1429	0.00
12	Ag	1426	1367	0.00
13	Ag	1422	1363	0.00
14	Ag	1413	1355	0.00
15	Ag	1358	1301	0.00
16	Ag	1280	1227	0.00
17	Ag	1170	1122	0.00
18	Ag	1100	1055	0.00
19	Ag	1097	1051	0.00
20	Ag	1054	1010	0.00
21	Ag	1045	1002	0.00
22	Ag	908	871	0.00
23	Ag	506	485	0.00
24	Ag	360	345	0.00
25	Ag	226	216	0.00
26	Ag	134	128	0.00
27	Au	3116	2987	152.66
28	Au	3090	2962	203.73
29	Au	3075	2947	5.12
30	Au	3056	2929	0.10
31	Au	3043	2917	0.09
32	Au	1515	1452	19.85
33	Au	1356	1300	0.02
34	Au	1347	1291	0.99
35	Au	1306	1252	0.11
36	Au	1231	1180	0.05
37	Au	1061	1017	0.14
38	Au	934	896	0.68
39	Au	805	771	1.00
40	Au	737	707	1.96
41	Au	731	700	8.53
42	Au	252	241	0.00
43	Au	156	149	0.00
44	Au	130	125	0.00
45	Au	56	53	0.01
46	Au	32	30	0.00
47	Bg	3116	2987	0.00
48	Bg	3083	2955	0.00
49	Bg	3066	2938	0.00
50	Bg	3048	2922	0.00
51	Bg	3041	2915	0.00
52	Bg	1515	1452	0.00
53	Bg	1357	1301	0.00
54	Bg	1341	1286	0.00
55	Bg	1334	1279	0.00
56	Bg	1269	1216	0.00
57	Bg	1208	1157	0.00
58	Bg	1003	961	0.00
59	Bg	866	830	0.00
60	Bg	760	729	0.00
61	Bg	730	700	0.00
62	Bg	251	241	0.00
63	Bg	165	158	0.00
64	Bg	108	103	0.00
65	Bg	79	76	0.00
66	Bu	3122	2992	93.19
67	Bu	3045	2919	106.74
68	Bu	3040	2914	230.74
69	Bu	3033	2908	15.02
70	Bu	3022	2897	4.04
71	Bu	3020	2895	0.14
72	Bu	1524	1461	25.31
73	Bu	1519	1456	1.59
74	Bu	1506	1443	0.97
75	Bu	1495	1433	0.24
76	Bu	1491	1429	0.01
77	Bu	1424	1365	0.70
78	Bu	1422	1363	9.97
79	Bu	1391	1333	0.37
80	Bu	1319	1264	0.49
81	Bu	1241	1189	0.12
82	Bu	1127	1080	8.64
83	Bu	1101	1055	0.35
84	Bu	1079	1034	0.53
85	Bu	1016	973	0.01
86	Bu	916	878	4.95
87	Bu	476	456	0.04
88	Bu	404	387	0.11
89	Bu	241	231	0.01
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66846.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 64071.9 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 PBE1PBE/6-311G*

A	B	C
0.28540	0.00851	0.00839

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.761	0.000
C2	-0.002	-0.761	0.000
C3	-1.393	1.371	0.000
C4	1.393	-1.371	0.000
C5	-1.393	2.894	0.000
C6	1.393	-2.894	0.000
C7	-2.790	3.503	0.000
C8	2.790	-3.503	0.000
C9	-2.778	5.024	0.000
C10	2.778	-5.024	0.000
H11	0.557	1.124	0.876
H12	0.557	1.124	-0.876
H13	-0.557	-1.124	0.876
H14	-0.557	-1.124	-0.876
H15	-1.948	1.008	-0.876
H16	-1.948	1.008	0.876
H17	1.948	-1.008	-0.876
H18	1.948	-1.008	0.876
H19	-0.839	3.258	0.876
H20	-0.839	3.258	-0.876
H21	0.839	-3.258	0.876
H22	0.839	-3.258	-0.876
H23	-3.343	3.139	-0.875
H24	-3.343	3.139	0.875
H25	3.343	-3.139	-0.875
H26	3.343	-3.139	0.875
H27	-3.791	5.437	0.000
H28	-2.262	5.418	0.882
H29	-2.262	5.418	-0.882
H30	3.791	-5.437	0.000
H31	2.262	-5.418	0.882
H32	2.262	-5.418	-0.882

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		1.5230	1.5229	2.5464	2.5486	3.9114	3.9127	5.0946	5.0894	6.4173	1.0986	1.0986	2.1527	2.1527	2.1524	2.1524	2.7725	2.7725	2.7766	2.7766	4.1985	4.1985	4.1962	4.1962	5.2097	5.2097	6.0207	5.2521	5.2521	7.2648	6.6383	6.6383
C2	1.5230		2.5464	1.5229	3.9114	2.5486	5.0946	3.9127	6.4173	5.0894	2.1527	2.1527	1.0986	1.0986	2.7725	2.7725	2.1524	2.1524	4.1985	4.1985	2.7766	2.7766	5.2097	5.2097	4.1962	4.1962	7.2648	6.6383	6.6383	6.0207	5.2521	5.2521
C3	1.5229	2.5464		3.9100	1.5228	5.0950	2.5481	6.4230	3.9066	7.6358	2.1528	2.1528	2.7732	2.7732	1.0987	1.0987	4.1948	4.1948	2.1531	2.1531	5.2140	5.2140	2.7734	2.7734	6.5986	6.5986	4.7200	4.2314	4.2314	8.5575	7.7608	7.7608
C4	2.5464	1.5229	3.9100		5.0950	1.5228	6.4230	2.5481	7.6358	3.9066	2.7732	2.7732	2.1528	2.1528	4.1948	4.1948	1.0987	1.0987	5.2140	5.2140	2.1531	2.1531	6.5986	6.5986	2.7734	2.7734	8.5575	7.7608	7.7608	4.7200	4.2314	4.2314
C5	2.5486	3.9114	1.5228	5.0950		6.4241	1.5232	7.6432	2.5408	8.9500	2.7763	2.7763	4.1962	4.1962	2.1521	2.1521	5.2118	5.2118	1.0988	1.0988	6.6034	6.6034	2.1510	2.1510	7.7199	7.7199	3.4951	2.8108	2.8108	9.8125	9.1228	9.1228
C6	3.9114	2.5486	5.0950	1.5228	6.4241		7.6432	1.5232	8.9500	2.5408	4.1962	4.1962	2.7763	2.7763	5.2118	5.2118	2.1521	2.1521	6.6034	6.6034	1.0988	1.0988	7.7199	7.7199	2.1510	2.1510	9.8125	9.1228	9.1228	3.4951	2.8108	2.8108
C7	3.9127	5.0946	2.5481	6.4230	1.5232	7.6432		8.9559	1.5214	10.1839	4.1989	4.1989	5.2110	5.2110	2.7745	2.7745	6.6004	6.6004	2.1522	2.1522	7.7233	7.7233	1.0976	1.0976	9.0823	9.0823	2.1780	2.1730	2.1730	11.1007	10.2895	10.2895
C8	5.0946	3.9127	6.4230	2.5481	7.6432	1.5232	8.9559		10.1839	1.5214	5.2110	5.2110	4.1989	4.1989	6.6004	6.6004	2.7745	2.7745	7.7233	7.7233	2.1522	2.1522	9.0823	9.0823	1.0976	1.0976	11.1007	10.2895	10.2895	2.1780	2.1730	2.1730
C9	5.0894	6.4173	3.9066	7.6358	2.5408	8.9500	1.5214	10.1839		11.4824	5.2067	5.2067	6.5951	6.5951	4.1933	4.1933	7.7136	7.7136	2.7651	2.7651	9.0805	9.0805	2.1538	2.1538	10.2408	10.2408	1.0937	1.0949	1.0949	12.3529	11.6282	11.6282
C10	6.4173	5.0894	7.6358	3.9066	8.9500	2.5408	10.1839	1.5214	11.4824		6.5951	6.5951	5.2067	5.2067	7.7136	7.7136	4.1933	4.1933	9.0805	9.0805	2.7651	2.7651	10.2408	10.2408	2.1538	2.1538	12.3529	11.6282	11.6282	1.0937	1.0949	1.0949
H11	1.0986	2.1527	2.1528	2.7732	2.7763	4.1962	4.1989	5.2110	5.2067	6.5951		1.7520	2.5087	3.0599	3.0597	2.5085	3.0901	2.5455	2.5510	3.0947	4.3912	4.7277	4.7267	4.3903	5.3848	5.0920	6.1873	5.1370	5.4295	7.3665	6.7597	6.9845
H12	1.0986	2.1527	2.1528	2.7732	2.7763	4.1962	4.1989	5.2110	5.2067	6.5951	1.7520		3.0599	2.5087	2.5085	3.0597	2.5455	3.0901	3.0947	2.5510	4.7277	4.3912	4.3903	4.7267	5.0920	5.3848	6.1873	5.4295	5.1370	7.3665	6.9845	6.7597
H13	2.1527	1.0986	2.7732	2.1528	4.1962	2.7763	5.2110	4.1989	6.5951	5.2067	2.5087	3.0599		1.7520	3.0901	2.5455	3.0597	2.5085	4.3912	4.7277	2.5510	3.0947	5.3848	5.0920	4.7267	4.3903	7.3665	6.7597	6.9845	6.1873	5.1370	5.4295
H14	2.1527	1.0986	2.7732	2.1528	4.1962	2.7763	5.2110	4.1989	6.5951	5.2067	3.0599	2.5087	1.7520		2.5455	3.0901	2.5085	3.0597	4.7277	4.3912	3.0947	2.5510	5.0920	5.3848	4.3903	4.7267	7.3665	6.9845	6.7597	6.1873	5.4295	5.1370
H15	2.1524	2.7725	1.0987	4.1948	2.1521	5.2118	2.7745	6.6004	4.1933	7.7136	3.0597	2.5085	3.0901	2.5455		1.7518	4.3876	4.7244	3.0599	2.5089	5.3892	5.0965	2.5465	3.0906	6.7229	6.9472	4.8761	4.7571	4.4205	8.6747	7.8810	7.6825
H16	2.1524	2.7725	1.0987	4.1948	2.1521	5.2118	2.7745	6.6004	4.1933	7.7136	2.5085	3.0597	2.5455	3.0901	1.7518		4.7244	4.3876	2.5089	3.0599	5.0965	5.3892	3.0906	2.5465	6.9472	6.7229	4.8761	4.4205	4.7571	8.6747	7.6825	7.8810
H17	2.7725	2.1524	4.1948	1.0987	5.2118	2.1521	6.6004	2.7745	7.7136	4.1933	3.0901	2.5455	3.0597	2.5085	4.3876	4.7244		1.7518	5.3892	5.0965	3.0599	2.5089	6.7229	6.9472	2.5465	3.0906	8.6747	7.8810	7.6825	4.8761	4.7571	4.4205
H18	2.7725	2.1524	4.1948	1.0987	5.2118	2.1521	6.6004	2.7745	7.7136	4.1933	2.5455	3.0901	2.5085	3.0597	4.7244	4.3876	1.7518		5.0965	5.3892	2.5089	3.0599	6.9472	6.7229	3.0906	2.5465	8.6747	7.6825	7.8810	4.8761	4.4205	4.7571
H19	2.7766	4.1985	2.1531	5.2140	1.0988	6.6034	2.1522	7.7233	2.7651	9.0805	2.5510	3.0947	4.3912	4.7277	3.0599	2.5089	5.3892	5.0965		1.7518	6.7295	6.9538	3.0579	2.5067	7.8411	7.6430	3.7720	2.5860	3.1269	9.8902	9.2137	9.3798
H20	2.7766	4.1985	2.1531	5.2140	1.0988	6.6034	2.1522	7.7233	2.7651	9.0805	3.0947	2.5510	4.7277	4.3912	2.5089	3.0599	5.0965	5.3892	1.7518		6.9538	6.7295	2.5067	3.0579	7.6430	7.8411	3.7720	3.1269	2.5860	9.8902	9.3798	9.2137
H21	4.1985	2.7766	5.2140	2.1531	6.6034	1.0988	7.7233	2.1522	9.0805	2.7651	4.3912	4.7277	2.5510	3.0947	5.3892	5.0965	3.0599	2.5089	6.7295	6.9538		1.7518	7.8411	7.6430	3.0579	2.5067	9.8902	9.2137	9.3798	3.7720	2.5860	3.1269
H22	4.1985	2.7766	5.2140	2.1531	6.6034	1.0988	7.7233	2.1522	9.0805	2.7651	4.7277	4.3912	3.0947	2.5510	5.0965	5.3892	2.5089	3.0599	6.9538	6.7295	1.7518		7.6430	7.8411	2.5067	3.0579	9.8902	9.3798	9.2137	3.7720	3.1269	2.5860
H23	4.1962	5.2097	2.7734	6.5986	2.1510	7.7199	1.0976	9.0823	2.1538	10.2408	4.7267	4.3903	5.3848	5.0920	2.5465	3.0906	6.7229	6.9472	3.0579	2.5067	7.8411	7.6430		1.7507	9.1713	9.3369	2.4995	3.0736	2.5217	11.1896	10.3789	10.2290
H24	4.1962	5.2097	2.7734	6.5986	2.1510	7.7199	1.0976	9.0823	2.1538	10.2408	4.3903	4.7267	5.0920	5.3848	3.0906	2.5465	6.9472	6.7229	2.5067	3.0579	7.6430	7.8411	1.7507		9.3369	9.1713	2.4995	2.5217	3.0736	11.1896	10.2290	10.3789
H25	5.2097	4.1962	6.5986	2.7734	7.7199	2.1510	9.0823	1.0976	10.2408	2.1538	5.3848	5.0920	4.7267	4.3903	6.7229	6.9472	2.5465	3.0906	7.8411	7.6430	3.0579	2.5067	9.1713	9.3369		1.7507	11.1896	10.3789	10.2290	2.4995	3.0736	2.5217
H26	5.2097	4.1962	6.5986	2.7734	7.7199	2.1510	9.0823	1.0976	10.2408	2.1538	5.0920	5.3848	4.3903	4.7267	6.9472	6.7229	3.0906	2.5465	7.6430	7.8411	2.5067	3.0579	9.3369	9.1713	1.7507		11.1896	10.2290	10.3789	2.4995	2.5217	3.0736
H27	6.0207	7.2648	4.7200	8.5575	3.4951	9.8125	2.1780	11.1007	1.0937	12.3529	6.1873	6.1873	7.3665	7.3665	4.8761	4.8761	8.6747	8.6747	3.7720	3.7720	9.8902	9.8902	2.4995	2.4995	11.1896	11.1896		1.7651	1.7651	13.2564	12.4596	12.4596
H28	5.2521	6.6383	4.2314	7.7608	2.8108	9.1228	2.1730	10.2895	1.0949	11.6282	5.1370	5.4295	6.7597	6.9845	4.7571	4.4205	7.8810	7.6825	2.5860	3.1269	9.2137	9.3798	3.0736	2.5217	10.3789	10.2290	1.7651		1.7639	12.4596	11.7418	11.8736
H29	5.2521	6.6383	4.2314	7.7608	2.8108	9.1228	2.1730	10.2895	1.0949	11.6282	5.4295	5.1370	6.9845	6.7597	4.4205	4.7571	7.6825	7.8810	3.1269	2.5860	9.3798	9.2137	2.5217	3.0736	10.2290	10.3789	1.7651	1.7639		12.4596	11.8736	11.7418
H30	7.2648	6.0207	8.5575	4.7200	9.8125	3.4951	11.1007	2.1780	12.3529	1.0937	7.3665	7.3665	6.1873	6.1873	8.6747	8.6747	4.8761	4.8761	9.8902	9.8902	3.7720	3.7720	11.1896	11.1896	2.4995	2.4995	13.2564	12.4596	12.4596		1.7651	1.7651
H31	6.6383	5.2521	7.7608	4.2314	9.1228	2.8108	10.2895	2.1730	11.6282	1.0949	6.7597	6.9845	5.1370	5.4295	7.8810	7.6825	4.7571	4.4205	9.2137	9.3798	2.5860	3.1269	10.3789	10.2290	3.0736	2.5217	12.4596	11.7418	11.8736	1.7651		1.7639
H32	6.6383	5.2521	7.7608	4.2314	9.1228	2.8108	10.2895	2.1730	11.6282	1.0949	6.9845	6.7597	5.4295	5.1370	7.6825	7.8810	4.4205	4.7571	9.3798	9.2137	3.1269	2.5860	10.2290	10.3789	2.5217	3.0736	12.4596	11.8736	11.7418	1.7651	1.7639

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.444		C1	C2	H13	109.333
C1	C2	H14	109.333		C1	C3	C5	113.605
C1	C3	H15	109.305		C1	C3	H16	109.305
C2	C1	C3	113.444		C2	C1	H11	109.333
C2	C1	H12	109.333		C2	C4	C6	113.605
C2	C4	H17	109.305		C2	C4	H18	109.305
C3	C1	H11	109.342		C3	C1	H12	109.342
C3	C5	C7	113.557		C3	C5	H19	109.368
C3	C5	H20	109.368		C4	C2	H13	109.342
C4	C2	H14	109.342		C4	C6	C8	113.557
C4	C6	H21	109.368		C4	C6	H22	109.368
C5	C3	H15	109.297		C5	C3	H16	109.297
C5	C7	C9	113.132		C5	C7	H23	109.243
C5	C7	H24	109.243		C6	C4	H17	109.297
C6	C4	H18	109.297		C6	C8	C10	113.132
C6	C8	H25	109.243		C6	C8	H26	109.243
C7	C5	H19	109.266		C7	C5	H20	109.266
C7	C9	H27	111.745		C7	C9	H28	111.268
C7	C9	H29	111.268		C8	C6	H21	109.266
C8	C6	H22	109.266		C8	C10	H30	111.745
C8	C10	H31	111.268		C8	C10	H32	111.268
C9	C7	H23	109.586		C9	C7	H24	109.586
C10	C8	H25	109.586		C10	C8	H26	109.586
H11	C1	H12	105.758		H13	C2	H14	105.758
H15	C3	H16	105.732		H17	C4	H18	105.732
H19	C5	H20	105.718		H21	C6	H22	105.718
H23	C7	H24	105.787		H25	C8	H26	105.787
H27	C9	H28	107.510		H27	C9	H29	107.510
H28	C9	H29	107.319		H30	C10	H31	107.510
H30	C10	H32	107.510		H31	C10	H32	107.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.432
2	C	-0.432
3	C	-0.433
4	C	-0.433
5	C	-0.430
6	C	-0.430
7	C	-0.439
8	C	-0.439
9	C	-0.660
10	C	-0.660
11	H	0.217
12	H	0.217
13	H	0.217
14	H	0.217
15	H	0.216
16	H	0.216
17	H	0.216
18	H	0.216
19	H	0.215
20	H	0.215
21	H	0.215
22	H	0.215
23	H	0.217
24	H	0.217
25	H	0.217
26	H	0.217
27	H	0.224
28	H	0.220
29	H	0.220
30	H	0.224
31	H	0.220
32	H	0.220

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 -69.363 0.135 0.000 y 0.135 -71.122 0.000 z 0.000 0.000 -67.253

Traceless   x y z x -0.176 0.135 0.000 y 0.135 -2.813 0.000 z 0.000 0.000 2.989

Polar 3z2-r2 5.979 x2-y2 1.758 xy 0.135 xz 0.000 yz 0.000

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

	x	y	z
x	17.169	-2.808	0.000
y	-2.808	20.188	0.000
z	0.000	0.000	14.610

<r²> (average value of r²) Ų

<r2>	1252.105
(<r2>)1/2	35.385