All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-394.209884
Energy at 298.15K	-394.233240
HF Energy	-394.209884
Nuclear repulsion energy	513.671079

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/aug-cc-pVTZ

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	3004	2994	0.00
2	Ag	2948	2938	0.00
3	Ag	2933	2923	0.00
4	Ag	2923	2913	0.00
5	Ag	2918	2908	0.00
6	Ag	2915	2905	0.00
7	Ag	1477	1472	0.00
8	Ag	1466	1461	0.00
9	Ag	1455	1450	0.00
10	Ag	1449	1444	0.00
11	Ag	1446	1441	0.00
12	Ag	1375	1370	0.00
13	Ag	1353	1348	0.00
14	Ag	1346	1341	0.00
15	Ag	1319	1315	0.00
16	Ag	1254	1249	0.00
17	Ag	1114	1110	0.00
18	Ag	1027	1024	0.00
19	Ag	1023	1019	0.00
20	Ag	997	993	0.00
21	Ag	968	964	0.00
22	Ag	859	856	0.00
23	Ag	488	486	0.00
24	Ag	349	348	0.00
25	Ag	213	213	0.00
26	Ag	131	131	0.00
27	Au	3000	2990	140.73
28	Au	2974	2964	194.48
29	Au	2959	2949	6.92
30	Au	2940	2930	0.03
31	Au	2928	2918	0.06
32	Au	1465	1460	12.47
33	Au	1307	1303	0.01
34	Au	1300	1296	0.81
35	Au	1263	1258	0.18
36	Au	1195	1191	0.00
37	Au	1032	1029	0.05
38	Au	908	905	0.34
39	Au	786	783	0.58
40	Au	720	718	1.07
41	Au	710	708	6.10
42	Au	235	234	0.00
43	Au	147	146	0.00
44	Au	120	120	0.01
45	Au	52	52	0.01
46	Au	28	28	0.01
47	Bg	3000	2990	0.00
48	Bg	2967	2957	0.00
49	Bg	2949	2939	0.00
50	Bg	2933	2923	0.00
51	Bg	2927	2917	0.00
52	Bg	1465	1460	0.00
53	Bg	1308	1303	0.00
54	Bg	1299	1295	0.00
55	Bg	1287	1283	0.00
56	Bg	1230	1226	0.00
57	Bg	1173	1169	0.00
58	Bg	974	971	0.00
59	Bg	843	841	0.00
60	Bg	743	741	0.00
61	Bg	712	709	0.00
62	Bg	234	234	0.00
63	Bg	153	153	0.00
64	Bg	103	102	0.00
65	Bg	72	72	0.00
66	Bu	3004	2994	92.15
67	Bu	2948	2938	103.09
68	Bu	2936	2926	244.28
69	Bu	2929	2919	1.95
70	Bu	2918	2908	3.60
71	Bu	2915	2905	0.22
72	Bu	1481	1476	10.74
73	Bu	1472	1467	2.01
74	Bu	1460	1455	1.18
75	Bu	1450	1445	0.40
76	Bu	1446	1441	0.01
77	Bu	1375	1370	1.83
78	Bu	1352	1348	0.74
79	Bu	1342	1337	2.71
80	Bu	1288	1284	1.98
81	Bu	1216	1211	3.29
82	Bu	1081	1077	3.72
83	Bu	1027	1023	0.24
84	Bu	1002	998	0.64
85	Bu	943	939	0.01
86	Bu	872	869	2.57
87	Bu	461	459	0.02
88	Bu	385	384	0.18
89	Bu	234	233	0.01
90	Bu	55	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64390.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 64171.2 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/aug-cc-pVTZ

A	B	C
0.28255	0.00829	0.00817

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.771	0.000
C2	0.001	-0.771	0.000
C3	-1.414	1.387	0.000
C4	1.414	-1.387	0.000
C5	-1.423	2.928	0.000
C6	1.423	-2.928	0.000
C7	-2.836	3.541	0.000
C8	2.836	-3.541	0.000
C9	-2.836	5.080	0.000
C10	2.836	-5.080	0.000
H11	0.553	1.134	0.880
H12	0.553	1.134	-0.880
H13	-0.553	-1.134	0.880
H14	-0.553	-1.134	-0.880
H15	-1.968	1.022	-0.880
H16	-1.968	1.022	0.880
H17	1.968	-1.022	-0.880
H18	1.968	-1.022	0.880
H19	-0.870	3.294	0.880
H20	-0.870	3.294	-0.880
H21	0.870	-3.294	0.880
H22	0.870	-3.294	-0.880
H23	-3.389	3.176	-0.879
H24	-3.389	3.176	0.879
H25	3.389	-3.176	-0.879
H26	3.389	-3.176	0.879
H27	-3.858	5.482	0.000
H28	-2.322	5.477	0.886
H29	-2.322	5.477	-0.886
H30	3.858	-5.482	0.000
H31	2.322	-5.477	0.886
H32	2.322	-5.477	-0.886

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		1.5413	1.5412	2.5801	2.5832	3.9630	3.9640	5.1617	5.1588	6.5029	1.1015	1.1015	2.1693	2.1693	2.1688	2.1688	2.8043	2.8043	2.8100	2.8100	4.2491	4.2491	4.2465	4.2465	5.2763	5.2763	6.0882	5.3220	5.3220	7.3474	6.7245	6.7245
C2	1.5413		2.5801	1.5412	3.9630	2.5832	5.1617	3.9640	6.5029	5.1588	2.1693	2.1693	1.1015	1.1015	2.8043	2.8043	2.1688	2.1688	4.2491	4.2491	2.8100	2.8100	5.2763	5.2763	4.2465	4.2465	7.3474	6.7245	6.7245	6.0882	5.3220	5.3220
C3	1.5412	2.5801		3.9610	1.5410	5.1634	2.5816	6.5076	3.9582	7.7389	2.1695	2.1695	2.8052	2.8052	1.1015	1.1015	4.2440	4.2440	2.1697	2.1697	5.2820	5.2820	2.8060	2.8060	6.6825	6.6825	4.7687	4.2827	4.2827	8.6583	7.8650	7.8650
C4	2.5801	1.5412	3.9610		5.1634	1.5410	6.5076	2.5816	7.7389	3.9582	2.8052	2.8052	2.1695	2.1695	4.2440	4.2440	1.1015	1.1015	5.2820	5.2820	2.1697	2.1697	6.6825	6.6825	2.8060	2.8060	8.6583	7.8650	7.8650	4.7687	4.2827	4.2827
C5	2.5832	3.9630	1.5410	5.1634		6.5101	1.5411	7.7450	2.5755	9.0703	2.8097	2.8097	4.2458	4.2458	2.1684	2.1684	5.2791	5.2791	1.1017	1.1017	6.6888	6.6888	2.1679	2.1679	7.8215	7.8215	3.5288	2.8451	2.8451	9.9298	9.2440	9.2440
C6	3.9630	2.5832	5.1634	1.5410	6.5101		7.7450	1.5411	9.0703	2.5755	4.2458	4.2458	2.8097	2.8097	5.2791	5.2791	2.1684	2.1684	6.6888	6.6888	1.1017	1.1017	7.8215	7.8215	2.1679	2.1679	9.9298	9.2440	9.2440	3.5288	2.8451	2.8451
C7	3.9640	5.1617	2.5816	6.5076	1.5411	7.7450		9.0740	1.5394	10.3205	4.2492	4.2492	5.2768	5.2768	2.8061	2.8061	6.6839	6.6839	2.1683	2.1683	7.8250	7.8250	1.1006	1.1006	9.2001	9.2001	2.1930	2.1904	2.1904	11.2349	10.4272	10.4272
C8	5.1617	3.9640	6.5076	2.5816	7.7450	1.5411	9.0740		10.3205	1.5394	5.2768	5.2768	4.2492	4.2492	6.6839	6.6839	2.8061	2.8061	7.8250	7.8250	2.1683	2.1683	9.2001	9.2001	1.1006	1.1006	11.2349	10.4272	10.4272	2.1930	2.1904	2.1904
C9	5.1588	6.5029	3.9582	7.7389	2.5755	9.0703	1.5394	10.3205		11.6373	5.2761	5.2761	6.6789	6.6789	4.2425	4.2425	7.8162	7.8162	2.7986	2.7986	9.2002	9.2002	2.1692	2.1692	10.3775	10.3775	1.0973	1.0984	1.0984	12.5048	11.7840	11.7840
C10	6.5029	5.1588	7.7389	3.9582	9.0703	2.5755	10.3205	1.5394	11.6373		6.6789	6.6789	5.2761	5.2761	7.8162	7.8162	4.2425	4.2425	9.2002	9.2002	2.7986	2.7986	10.3775	10.3775	2.1692	2.1692	12.5048	11.7840	11.7840	1.0973	1.0984	1.0984
H11	1.1015	2.1693	2.1695	2.8052	2.8097	4.2458	4.2492	5.2768	5.2761	6.6789		1.7599	2.5229	3.0761	3.0759	2.5228	3.1219	2.5787	2.5866	3.1286	4.4392	4.7753	4.7749	4.4390	5.4508	5.1591	6.2555	5.2088	5.4999	7.4473	6.8438	7.0679
H12	1.1015	2.1693	2.1695	2.8052	2.8097	4.2458	4.2492	5.2768	5.2761	6.6789	1.7599		3.0761	2.5229	2.5228	3.0759	2.5787	3.1219	3.1286	2.5866	4.7753	4.4392	4.4390	4.7749	5.1591	5.4508	6.2555	5.4999	5.2088	7.4473	7.0679	6.8438
H13	2.1693	1.1015	2.8052	2.1695	4.2458	2.8097	5.2768	4.2492	6.6789	5.2761	2.5229	3.0761		1.7599	3.1219	2.5787	3.0759	2.5228	4.4392	4.7753	2.5866	3.1286	5.4508	5.1591	4.7749	4.4390	7.4473	6.8438	7.0679	6.2555	5.2088	5.4999
H14	2.1693	1.1015	2.8052	2.1695	4.2458	2.8097	5.2768	4.2492	6.6789	5.2761	3.0761	2.5229	1.7599		2.5787	3.1219	2.5228	3.0759	4.7753	4.4392	3.1286	2.5866	5.1591	5.4508	4.4390	4.7749	7.4473	7.0679	6.8438	6.2555	5.4999	5.2088
H15	2.1688	2.8043	1.1015	4.2440	2.1684	5.2791	2.8061	6.6839	4.2425	7.8162	3.0759	2.5228	3.1219	2.5787		1.7596	4.4344	4.7707	3.0760	2.5230	5.4569	5.1654	2.5804	3.1229	6.8053	7.0290	4.9229	4.8053	4.4692	8.7754	7.9851	7.7875
H16	2.1688	2.8043	1.1015	4.2440	2.1684	5.2791	2.8061	6.6839	4.2425	7.8162	2.5228	3.0759	2.5787	3.1219	1.7596		4.7707	4.4344	2.5230	3.0760	5.1654	5.4569	3.1229	2.5804	7.0290	6.8053	4.9229	4.4692	4.8053	8.7754	7.7875	7.9851
H17	2.8043	2.1688	4.2440	1.1015	5.2791	2.1684	6.6839	2.8061	7.8162	4.2425	3.1219	2.5787	3.0759	2.5228	4.4344	4.7707		1.7596	5.4569	5.1654	3.0760	2.5230	6.8053	7.0290	2.5804	3.1229	8.7754	7.9851	7.7875	4.9229	4.8053	4.4692
H18	2.8043	2.1688	4.2440	1.1015	5.2791	2.1684	6.6839	2.8061	7.8162	4.2425	2.5787	3.1219	2.5228	3.0759	4.7707	4.4344	1.7596		5.1654	5.4569	2.5230	3.0760	7.0290	6.8053	3.1229	2.5804	8.7754	7.7875	7.9851	4.9229	4.4692	4.8053
H19	2.8100	4.2491	2.1697	5.2820	1.1017	6.6888	2.1683	7.8250	2.7986	9.2002	2.5866	3.1286	4.4392	4.7753	3.0760	2.5230	5.4569	5.1654		1.7598	6.8139	7.0374	3.0743	2.5213	7.9430	7.7457	3.8061	2.6221	3.1612	10.0069	9.3341	9.4996
H20	2.8100	4.2491	2.1697	5.2820	1.1017	6.6888	2.1683	7.8250	2.7986	9.2002	3.1286	2.5866	4.7753	4.4392	2.5230	3.0760	5.1654	5.4569	1.7598		7.0374	6.8139	2.5213	3.0743	7.7457	7.9430	3.8061	3.1612	2.6221	10.0069	9.4996	9.3341
H21	4.2491	2.8100	5.2820	2.1697	6.6888	1.1017	7.8250	2.1683	9.2002	2.7986	4.4392	4.7753	2.5866	3.1286	5.4569	5.1654	3.0760	2.5230	6.8139	7.0374		1.7598	7.9430	7.7457	3.0743	2.5213	10.0069	9.3341	9.4996	3.8061	2.6221	3.1612
H22	4.2491	2.8100	5.2820	2.1697	6.6888	1.1017	7.8250	2.1683	9.2002	2.7986	4.7753	4.4392	3.1286	2.5866	5.1654	5.4569	2.5230	3.0760	7.0374	6.8139	1.7598		7.7457	7.9430	2.5213	3.0743	10.0069	9.4996	9.3341	3.8061	3.1612	2.6221
H23	4.2465	5.2763	2.8060	6.6825	2.1679	7.8215	1.1006	9.2001	2.1692	10.3775	4.7749	4.4390	5.4508	5.1591	2.5804	3.1229	6.8053	7.0290	3.0743	2.5213	7.9430	7.7457		1.7585	9.2886	9.4536	2.5119	3.0901	2.5363	11.3242	10.5170	10.3678
H24	4.2465	5.2763	2.8060	6.6825	2.1679	7.8215	1.1006	9.2001	2.1692	10.3775	4.4390	4.7749	5.1591	5.4508	3.1229	2.5804	7.0290	6.8053	2.5213	3.0743	7.7457	7.9430	1.7585		9.4536	9.2886	2.5119	2.5363	3.0901	11.3242	10.3678	10.5170
H25	5.2763	4.2465	6.6825	2.8060	7.8215	2.1679	9.2001	1.1006	10.3775	2.1692	5.4508	5.1591	4.7749	4.4390	6.8053	7.0290	2.5804	3.1229	7.9430	7.7457	3.0743	2.5213	9.2886	9.4536		1.7585	11.3242	10.5170	10.3678	2.5119	3.0901	2.5363
H26	5.2763	4.2465	6.6825	2.8060	7.8215	2.1679	9.2001	1.1006	10.3775	2.1692	5.1591	5.4508	4.4390	4.7749	7.0290	6.8053	3.1229	2.5804	7.7457	7.9430	2.5213	3.0743	9.4536	9.2886	1.7585		11.3242	10.3678	10.5170	2.5119	2.5363	3.0901
H27	6.0882	7.3474	4.7687	8.6583	3.5288	9.9298	2.1930	11.2349	1.0973	12.5048	6.2555	6.2555	7.4473	7.4473	4.9229	4.9229	8.7754	8.7754	3.8061	3.8061	10.0069	10.0069	2.5119	2.5119	11.3242	11.3242		1.7727	1.7727	13.4061	12.6125	12.6125
H28	5.3220	6.7245	4.2827	7.8650	2.8451	9.2440	2.1904	10.4272	1.0984	11.7840	5.2088	5.4999	6.8438	7.0679	4.8053	4.4692	7.9851	7.7875	2.6221	3.1612	9.3341	9.4996	3.0901	2.5363	10.5170	10.3678	1.7727		1.7717	12.6125	11.8984	12.0296
H29	5.3220	6.7245	4.2827	7.8650	2.8451	9.2440	2.1904	10.4272	1.0984	11.7840	5.4999	5.2088	7.0679	6.8438	4.4692	4.8053	7.7875	7.9851	3.1612	2.6221	9.4996	9.3341	2.5363	3.0901	10.3678	10.5170	1.7727	1.7717		12.6125	12.0296	11.8984
H30	7.3474	6.0882	8.6583	4.7687	9.9298	3.5288	11.2349	2.1930	12.5048	1.0973	7.4473	7.4473	6.2555	6.2555	8.7754	8.7754	4.9229	4.9229	10.0069	10.0069	3.8061	3.8061	11.3242	11.3242	2.5119	2.5119	13.4061	12.6125	12.6125		1.7727	1.7727
H31	6.7245	5.3220	7.8650	4.2827	9.2440	2.8451	10.4272	2.1904	11.7840	1.0984	6.8438	7.0679	5.2088	5.4999	7.9851	7.7875	4.8053	4.4692	9.3341	9.4996	2.6221	3.1612	10.5170	10.3678	3.0901	2.5363	12.6125	11.8984	12.0296	1.7727		1.7717
H32	6.7245	5.3220	7.8650	4.2827	9.2440	2.8451	10.4272	2.1904	11.7840	1.0984	7.0679	6.8438	5.4999	5.2088	7.7875	7.9851	4.4692	4.8053	9.4996	9.3341	3.1612	2.6221	10.3678	10.5170	2.5363	3.0901	12.6125	12.0296	11.8984	1.7727	1.7717

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.652		C1	C2	H13	109.205
C1	C2	H14	109.205		C1	C3	C5	113.884
C1	C3	H15	109.168		C1	C3	H16	109.168
C2	C1	C3	113.652		C2	C1	H11	109.205
C2	C1	H12	109.205		C2	C4	C6	113.884
C2	C4	H17	109.168		C2	C4	H18	109.168
C3	C1	H11	109.224		C3	C1	H12	109.224
C3	C5	C7	113.779		C3	C5	H19	109.247
C3	C5	H20	109.247		C4	C2	H13	109.224
C4	C2	H14	109.224		C4	C6	C8	113.779
C4	C6	H21	109.247		C4	C6	H22	109.247
C5	C3	H15	109.156		C5	C3	H16	109.156
C5	C7	C9	113.454		C5	C7	H23	109.162
C5	C7	H24	109.162		C6	C4	H17	109.156
C6	C4	H18	109.156		C6	C8	C10	113.454
C6	C8	H25	109.162		C6	C8	H26	109.162
C7	C5	H19	109.133		C7	C5	H20	109.133
C7	C9	H27	111.444		C7	C9	H28	111.175
C7	C9	H29	111.175		C8	C6	H21	109.133
C8	C6	H22	109.133		C8	C10	H30	111.444
C8	C10	H31	111.175		C8	C10	H32	111.175
C9	C7	H23	109.376		C9	C7	H24	109.376
C10	C8	H25	109.376		C10	C8	H26	109.376
H11	C1	H12	106.052		H13	C2	H14	106.052
H15	C3	H16	106.012		H17	C4	H18	106.012
H19	C5	H20	106.013		H21	C6	H22	106.013
H23	C7	H24	106.044		H25	C8	H26	106.044
H27	C9	H28	107.673		H27	C9	H29	107.673
H28	C9	H29	107.514		H30	C10	H31	107.673
H30	C10	H32	107.673		H31	C10	H32	107.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.105
2	C	-0.105
3	C	-0.138
4	C	-0.138
5	C	-0.068
6	C	-0.068
7	C	-0.170
8	C	-0.170
9	C	-0.766
10	C	-0.766
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107
15	H	0.104
16	H	0.104
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.104
21	H	0.104
22	H	0.104
23	H	0.093
24	H	0.093
25	H	0.093
26	H	0.093
27	H	0.129
28	H	0.151
29	H	0.151
30	H	0.129
31	H	0.151
32	H	0.151

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 -70.975 0.162 0.000 y 0.162 -72.992 0.000 z 0.000 0.000 -68.728

Traceless   x y z x -0.115 0.162 0.000 y 0.162 -3.141 0.000 z 0.000 0.000 3.256

Polar 3z2-r2 6.511 x2-y2 2.018 xy 0.162 xz 0.000 yz 0.000

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

	x	y	z
x	20.156	-3.558	0.000
y	-3.558	24.138	0.000
z	0.000	0.000	16.596

<r²> (average value of r²) Ų

<r2>	1284.601
(<r2>)1/2	35.841