All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-394.080259
Energy at 298.15K	-394.103648
HF Energy	-394.080259
Nuclear repulsion energy	512.213567

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 BLYP/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	3030	3006	0.00
2	Ag	2961	2939	0.00
3	Ag	2946	2923	0.00
4	Ag	2935	2912	0.00
5	Ag	2931	2908	0.00
6	Ag	2928	2905	0.00
7	Ag	1491	1480	0.00
8	Ag	1480	1469	0.00
9	Ag	1467	1456	0.00
10	Ag	1463	1452	0.00
11	Ag	1460	1448	0.00
12	Ag	1388	1377	0.00
13	Ag	1367	1356	0.00
14	Ag	1364	1353	0.00
15	Ag	1324	1314	0.00
16	Ag	1251	1241	0.00
17	Ag	1118	1110	0.00
18	Ag	1034	1026	0.00
19	Ag	1030	1023	0.00
20	Ag	1002	994	0.00
21	Ag	978	970	0.00
22	Ag	865	859	0.00
23	Ag	488	484	0.00
24	Ag	349	346	0.00
25	Ag	215	213	0.00
26	Ag	131	130	0.00
27	Au	3025	3002	138.23
28	Au	2994	2971	217.65
29	Au	2979	2956	7.22
30	Au	2960	2937	0.02
31	Au	2949	2926	0.04
32	Au	1478	1467	8.94
33	Au	1310	1300	0.00
34	Au	1303	1293	0.64
35	Au	1267	1257	0.08
36	Au	1199	1190	0.03
37	Au	1031	1023	0.11
38	Au	909	902	0.55
39	Au	788	782	0.80
40	Au	727	722	1.14
41	Au	721	715	6.68
42	Au	246	244	0.00
43	Au	154	153	0.00
44	Au	126	125	0.00
45	Au	55	54	0.00
46	Au	29	29	0.00
47	Bg	3025	3002	0.00
48	Bg	2987	2964	0.00
49	Bg	2969	2946	0.00
50	Bg	2953	2930	0.00
51	Bg	2949	2926	0.00
52	Bg	1478	1467	0.00
53	Bg	1311	1301	0.00
54	Bg	1300	1290	0.00
55	Bg	1292	1282	0.00
56	Bg	1234	1224	0.00
57	Bg	1178	1169	0.00
58	Bg	975	967	0.00
59	Bg	845	838	0.00
60	Bg	748	742	0.00
61	Bg	721	715	0.00
62	Bg	245	243	0.00
63	Bg	162	161	0.00
64	Bg	108	107	0.00
65	Bg	75	75	0.00
66	Bu	3030	3006	92.77
67	Bu	2961	2939	94.45
68	Bu	2948	2925	241.08
69	Bu	2941	2919	3.40
70	Bu	2930	2907	3.54
71	Bu	2928	2905	0.07
72	Bu	1494	1483	2.29
73	Bu	1486	1475	1.11
74	Bu	1473	1462	0.63
75	Bu	1463	1451	0.57
76	Bu	1460	1449	0.04
77	Bu	1388	1377	0.81
78	Bu	1368	1358	0.82
79	Bu	1351	1340	3.24
80	Bu	1289	1279	4.40
81	Bu	1211	1202	11.73
82	Bu	1084	1076	3.72
83	Bu	1034	1026	0.17
84	Bu	1011	1003	0.31
85	Bu	951	943	0.03
86	Bu	877	870	2.81
87	Bu	460	457	0.04
88	Bu	387	384	0.15
89	Bu	234	232	0.02
90	Bu	54	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64803.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 64304.2 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 BLYP/6-31G**

A	B	C
0.28019	0.00825	0.00814

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.773	0.000
C2	0.002	-0.773	0.000
C3	-1.419	1.388	0.000
C4	1.419	-1.388	0.000
C5	-1.427	2.934	0.000
C6	1.427	-2.934	0.000
C7	-2.845	3.547	0.000
C8	2.845	-3.547	0.000
C9	-2.845	5.090	0.000
C10	2.845	-5.090	0.000
H11	0.556	1.139	0.883
H12	0.556	1.139	-0.883
H13	-0.556	-1.139	0.883
H14	-0.556	-1.139	-0.883
H15	-1.976	1.021	-0.883
H16	-1.976	1.021	0.883
H17	1.976	-1.021	-0.883
H18	1.976	-1.021	0.883
H19	-0.871	3.302	0.883
H20	-0.871	3.302	-0.883
H21	0.871	-3.302	0.883
H22	0.871	-3.302	-0.883
H23	-3.400	3.179	-0.883
H24	-3.400	3.179	0.883
H25	3.400	-3.179	-0.883
H26	3.400	-3.179	0.883
H27	-3.870	5.494	0.000
H28	-2.329	5.489	0.889
H29	-2.329	5.489	-0.889
H30	3.870	-5.494	0.000
H31	2.329	-5.489	0.889
H32	2.329	-5.489	-0.889

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		1.5454	1.5454	2.5862	2.5886	3.9720	3.9728	5.1734	5.1696	6.5173	1.1066	1.1066	2.1773	2.1773	2.1769	2.1769	2.8121	2.8121	2.8168	2.8168	4.2598	4.2598	4.2572	4.2572	5.2889	5.2889	6.1040	5.3340	5.3340	7.3663	6.7404	6.7404
C2	1.5454		2.5862	1.5454	3.9720	2.5886	5.1734	3.9728	6.5173	5.1696	2.1773	2.1773	1.1066	1.1066	2.8121	2.8121	2.1769	2.1769	4.2598	4.2598	2.8168	2.8168	5.2889	5.2889	4.2572	4.2572	7.3663	6.7404	6.7404	6.1040	5.3340	5.3340
C3	1.5454	2.5862		3.9706	1.5452	5.1749	2.5872	6.5225	3.9668	7.7559	2.1775	2.1775	2.8129	2.8129	1.1066	1.1066	4.2557	4.2557	2.1777	2.1777	5.2940	5.2940	2.8130	2.8130	6.6986	6.6986	4.7817	4.2936	4.2936	8.6802	7.8828	7.8828
C4	2.5862	1.5454	3.9706		5.1749	1.5452	6.5225	2.5872	7.7559	3.9668	2.8129	2.8129	2.1775	2.1775	4.2557	4.2557	1.1066	1.1066	5.2940	5.2940	2.1777	2.1777	6.6986	6.6986	2.8130	2.8130	8.6802	7.8828	7.8828	4.7817	4.2936	4.2936
C5	2.5886	3.9720	1.5452	5.1749		6.5244	1.5453	7.7621	2.5810	9.0900	2.8163	2.8163	4.2571	4.2571	2.1766	2.1766	5.2914	5.2914	1.1067	1.1067	6.7041	6.7041	2.1759	2.1759	7.8391	7.8391	3.5393	2.8522	2.8522	9.9541	9.2649	9.2649
C6	3.9720	2.5886	5.1749	1.5452	6.5244		7.7621	1.5453	9.0900	2.5810	4.2571	4.2571	2.8163	2.8163	5.2914	5.2914	2.1766	2.1766	6.7041	6.7041	1.1067	1.1067	7.8391	7.8391	2.1759	2.1759	9.9541	9.2649	9.2649	3.5393	2.8522	2.8522
C7	3.9728	5.1734	2.5872	6.5225	1.5453	7.7621		9.0944	1.5429	10.3431	4.2597	4.2597	5.2896	5.2896	2.8134	2.8134	6.7001	6.7001	2.1765	2.1765	7.8424	7.8424	1.1058	1.1058	9.2213	9.2213	2.2003	2.1976	2.1976	11.2623	10.4506	10.4506
C8	5.1734	3.9728	6.5225	2.5872	7.7621	1.5453	9.0944		10.3431	1.5429	5.2896	5.2896	4.2597	4.2597	6.7001	6.7001	2.8134	2.8134	7.8424	7.8424	2.1765	2.1765	9.2213	9.2213	1.1058	1.1058	11.2623	10.4506	10.4506	2.2003	2.1976	2.1976
C9	5.1696	6.5173	3.9668	7.7559	2.5810	9.0900	1.5429	10.3431		11.6624	5.2875	5.2875	6.6947	6.6947	4.2532	4.2532	7.8339	7.8339	2.8060	2.8060	9.2205	9.2205	2.1766	2.1766	10.4005	10.4005	1.1020	1.1030	1.1030	12.5347	11.8102	11.8102
C10	6.5173	5.1696	7.7559	3.9668	9.0900	2.5810	10.3431	1.5429	11.6624		6.6947	6.6947	5.2875	5.2875	7.8339	7.8339	4.2532	4.2532	9.2205	9.2205	2.8060	2.8060	10.4005	10.4005	2.1766	2.1766	12.5347	11.8102	11.8102	1.1020	1.1030	1.1030
H11	1.1066	2.1773	2.1775	2.8129	2.8163	4.2571	4.2597	5.2896	5.2875	6.6947		1.7666	2.5340	3.0890	3.0889	2.5339	3.1310	2.5851	2.5914	3.1363	4.4520	4.7897	4.7888	4.4513	5.4643	5.1710	6.2720	5.2198	5.5125	7.4673	6.8611	7.0863
H12	1.1066	2.1773	2.1775	2.8129	2.8163	4.2571	4.2597	5.2896	5.2875	6.6947	1.7666		3.0890	2.5340	2.5339	3.0889	2.5851	3.1310	3.1363	2.5914	4.7897	4.4520	4.4513	4.7888	5.1710	5.4643	6.2720	5.5125	5.2198	7.4673	7.0863	6.8611
H13	2.1773	1.1066	2.8129	2.1775	4.2571	2.8163	5.2896	4.2597	6.6947	5.2875	2.5340	3.0890		1.7666	3.1310	2.5851	3.0889	2.5339	4.4520	4.7897	2.5914	3.1363	5.4643	5.1710	4.7888	4.4513	7.4673	6.8611	7.0863	6.2720	5.2198	5.5125
H14	2.1773	1.1066	2.8129	2.1775	4.2571	2.8163	5.2896	4.2597	6.6947	5.2875	3.0890	2.5340	1.7666		2.5851	3.1310	2.5339	3.0889	4.7897	4.4520	3.1363	2.5914	5.1710	5.4643	4.4513	4.7888	7.4673	7.0863	6.8611	6.2720	5.5125	5.2198
H15	2.1769	2.8121	1.1066	4.2557	2.1766	5.2914	2.8134	6.7001	4.2532	7.8339	3.0889	2.5339	3.1310	2.5851		1.7663	4.4482	4.7860	3.0890	2.5341	5.4696	5.1765	2.5859	3.1314	6.8227	7.0475	4.9370	4.8195	4.4818	8.7981	8.0036	7.8049
H16	2.1769	2.8121	1.1066	4.2557	2.1766	5.2914	2.8134	6.7001	4.2532	7.8339	2.5339	3.0889	2.5851	3.1310	1.7663		4.7860	4.4482	2.5341	3.0890	5.1765	5.4696	3.1314	2.5859	7.0475	6.8227	4.9370	4.4818	4.8195	8.7981	7.8049	8.0036
H17	2.8121	2.1769	4.2557	1.1066	5.2914	2.1766	6.7001	2.8134	7.8339	4.2532	3.1310	2.5851	3.0889	2.5339	4.4482	4.7860		1.7663	5.4696	5.1765	3.0890	2.5341	6.8227	7.0475	2.5859	3.1314	8.7981	8.0036	7.8049	4.9370	4.8195	4.4818
H18	2.8121	2.1769	4.2557	1.1066	5.2914	2.1766	6.7001	2.8134	7.8339	4.2532	2.5851	3.1310	2.5339	3.0889	4.7860	4.4482	1.7663		5.1765	5.4696	2.5341	3.0890	7.0475	6.8227	3.1314	2.5859	8.7981	7.8049	8.0036	4.9370	4.4818	4.8195
H19	2.8168	4.2598	2.1777	5.2940	1.1067	6.7041	2.1765	7.8424	2.8060	9.2205	2.5914	3.1363	4.4520	4.7897	3.0890	2.5341	5.4696	5.1765		1.7665	6.8301	7.0549	3.0873	2.5323	7.9608	7.7625	3.8184	2.6284	3.1701	10.0316	9.3556	9.5220
H20	2.8168	4.2598	2.1777	5.2940	1.1067	6.7041	2.1765	7.8424	2.8060	9.2205	3.1363	2.5914	4.7897	4.4520	2.5341	3.0890	5.1765	5.4696	1.7665		7.0549	6.8301	2.5323	3.0873	7.7625	7.9608	3.8184	3.1701	2.6284	10.0316	9.5220	9.3556
H21	4.2598	2.8168	5.2940	2.1777	6.7041	1.1067	7.8424	2.1765	9.2205	2.8060	4.4520	4.7897	2.5914	3.1363	5.4696	5.1765	3.0890	2.5341	6.8301	7.0549		1.7665	7.9608	7.7625	3.0873	2.5323	10.0316	9.3556	9.5220	3.8184	2.6284	3.1701
H22	4.2598	2.8168	5.2940	2.1777	6.7041	1.1067	7.8424	2.1765	9.2205	2.8060	4.7897	4.4520	3.1363	2.5914	5.1765	5.4696	2.5341	3.0890	7.0549	6.8301	1.7665		7.7625	7.9608	2.5323	3.0873	10.0316	9.5220	9.3556	3.8184	3.1701	2.6284
H23	4.2572	5.2889	2.8130	6.6986	2.1759	7.8391	1.1058	9.2213	2.1766	10.4005	4.7888	4.4513	5.4643	5.1710	2.5859	3.1314	6.8227	7.0475	3.0873	2.5323	7.9608	7.7625		1.7654	9.3106	9.4765	2.5213	3.1022	2.5464	11.3522	10.5408	10.3908
H24	4.2572	5.2889	2.8130	6.6986	2.1759	7.8391	1.1058	9.2213	2.1766	10.4005	4.4513	4.7888	5.1710	5.4643	3.1314	2.5859	7.0475	6.8227	2.5323	3.0873	7.7625	7.9608	1.7654		9.4765	9.3106	2.5213	2.5464	3.1022	11.3522	10.3908	10.5408
H25	5.2889	4.2572	6.6986	2.8130	7.8391	2.1759	9.2213	1.1058	10.4005	2.1766	5.4643	5.1710	4.7888	4.4513	6.8227	7.0475	2.5859	3.1314	7.9608	7.7625	3.0873	2.5323	9.3106	9.4765		1.7654	11.3522	10.5408	10.3908	2.5213	3.1022	2.5464
H26	5.2889	4.2572	6.6986	2.8130	7.8391	2.1759	9.2213	1.1058	10.4005	2.1766	5.1710	5.4643	4.4513	4.7888	7.0475	6.8227	3.1314	2.5859	7.7625	7.9608	2.5323	3.0873	9.4765	9.3106	1.7654		11.3522	10.3908	10.5408	2.5213	2.5464	3.1022
H27	6.1040	7.3663	4.7817	8.6802	3.5393	9.9541	2.2003	11.2623	1.1020	12.5347	6.2720	6.2720	7.4673	7.4673	4.9370	4.9370	8.7981	8.7981	3.8184	3.8184	10.0316	10.0316	2.5213	2.5213	11.3522	11.3522		1.7798	1.7798	13.4408	12.6432	12.6432
H28	5.3340	6.7404	4.2936	7.8828	2.8522	9.2649	2.1976	10.4506	1.1030	11.8102	5.2198	5.5125	6.8611	7.0863	4.8195	4.4818	8.0036	7.8049	2.6284	3.1701	9.3556	9.5220	3.1022	2.5464	10.5408	10.3908	1.7798		1.7782	12.6432	11.9256	12.0574
H29	5.3340	6.7404	4.2936	7.8828	2.8522	9.2649	2.1976	10.4506	1.1030	11.8102	5.5125	5.2198	7.0863	6.8611	4.4818	4.8195	7.8049	8.0036	3.1701	2.6284	9.5220	9.3556	2.5464	3.1022	10.3908	10.5408	1.7798	1.7782		12.6432	12.0574	11.9256
H30	7.3663	6.1040	8.6802	4.7817	9.9541	3.5393	11.2623	2.2003	12.5347	1.1020	7.4673	7.4673	6.2720	6.2720	8.7981	8.7981	4.9370	4.9370	10.0316	10.0316	3.8184	3.8184	11.3522	11.3522	2.5213	2.5213	13.4408	12.6432	12.6432		1.7798	1.7798
H31	6.7404	5.3340	7.8828	4.2936	9.2649	2.8522	10.4506	2.1976	11.8102	1.1030	6.8611	7.0863	5.2198	5.5125	8.0036	7.8049	4.8195	4.4818	9.3556	9.5220	2.6284	3.1701	10.5408	10.3908	3.1022	2.5464	12.6432	11.9256	12.0574	1.7798		1.7782
H32	6.7404	5.3340	7.8828	4.2936	9.2649	2.8522	10.4506	2.1976	11.8102	1.1030	7.0863	6.8611	5.5125	5.2198	7.8049	8.0036	4.4818	4.8195	9.5220	9.3556	3.1701	2.6284	10.3908	10.5408	2.5464	3.1022	12.6432	12.0574	11.9256	1.7798	1.7782

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.594		C1	C2	H13	109.253
C1	C2	H14	109.253		C1	C3	C5	113.772
C1	C3	H15	109.222		C1	C3	H16	109.222
C2	C1	C3	113.594		C2	C1	H11	109.253
C2	C1	H12	109.253		C2	C4	C6	113.772
C2	C4	H17	109.222		C2	C4	H18	109.222
C3	C1	H11	109.267		C3	C1	H12	109.267
C3	C5	C7	113.685		C3	C5	H19	109.293
C3	C5	H20	109.293		C4	C2	H13	109.267
C4	C2	H14	109.267		C4	C6	C8	113.685
C4	C6	H21	109.293		C4	C6	H22	109.293
C5	C3	H15	109.216		C5	C3	H16	109.216
C5	C7	C9	113.393		C5	C7	H23	109.201
C5	C7	H24	109.201		C6	C4	H17	109.216
C6	C4	H18	109.216		C6	C8	C10	113.393
C6	C8	H25	109.201		C6	C8	H26	109.201
C7	C5	H19	109.191		C7	C5	H20	109.191
C7	C9	H27	111.503		C7	C9	H28	111.222
C7	C9	H29	111.222		C8	C6	H21	109.191
C8	C6	H22	109.191		C8	C10	H30	111.503
C8	C10	H31	111.222		C8	C10	H32	111.222
C9	C7	H23	109.422		C9	C7	H24	109.422
C10	C8	H25	109.422		C10	C8	H26	109.422
H11	C1	H12	105.922		H13	C2	H14	105.922
H15	C3	H16	105.892		H17	C4	H18	105.892
H19	C5	H20	105.895		H21	C6	H22	105.895
H23	C7	H24	105.932		H25	C8	H26	105.932
H27	C9	H28	107.636		H27	C9	H29	107.636
H28	C9	H29	107.424		H30	C10	H31	107.636
H30	C10	H32	107.636		H31	C10	H32	107.424

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.145
2	C	-0.145
3	C	-0.144
4	C	-0.144
5	C	-0.135
6	C	-0.135
7	C	-0.141
8	C	-0.141
9	C	-0.284
10	C	-0.284
11	H	0.073
12	H	0.073
13	H	0.073
14	H	0.073
15	H	0.072
16	H	0.072
17	H	0.072
18	H	0.072
19	H	0.072
20	H	0.072
21	H	0.072
22	H	0.072
23	H	0.076
24	H	0.076
25	H	0.076
26	H	0.076
27	H	0.085
28	H	0.089
29	H	0.089
30	H	0.085
31	H	0.089
32	H	0.089

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 -68.645 0.151 0.000 y 0.151 -69.741 0.000 z 0.000 0.000 -67.324

Traceless   x y z x -0.113 0.151 0.000 y 0.151 -1.756 0.000 z 0.000 0.000 1.869

Polar 3z2-r2 3.739 x2-y2 1.096 xy 0.151 xz 0.000 yz 0.000

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

	x	y	z
x	16.820	-3.287	0.000
y	-3.287	20.107	0.000
z	0.000	0.000	14.323

<r²> (average value of r²) Ų

<r2>	1288.883
(<r2>)1/2	35.901