All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-392.563310
Energy at 298.15K	-392.587519
HF Energy	-391.506304
Nuclear repulsion energy	520.055128

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 CISD/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	3252	3011	0.00
2	Ag	3177	2941	0.00
3	Ag	3172	2936	0.00
4	Ag	3162	2927	0.00
5	Ag	3160	2925	0.00
6	Ag	3155	2921	0.00
7	Ag	1624	1503	0.00
8	Ag	1614	1494	0.00
9	Ag	1604	1485	0.00
10	Ag	1603	1484	0.00
11	Ag	1599	1480	0.00
12	Ag	1536	1422	0.00
13	Ag	1531	1418	0.00
14	Ag	1515	1403	0.00
15	Ag	1452	1344	0.00
16	Ag	1364	1262	0.00
17	Ag	1235	1143	0.00
18	Ag	1145	1060	0.00
19	Ag	1144	1059	0.00
20	Ag	1109	1027	0.00
21	Ag	1088	1007	0.00
22	Ag	954	883	0.00
23	Ag	532	493	0.00
24	Ag	382	353	0.00
25	Ag	235	218	0.00
26	Ag	141	131	0.00
27	Au	3251	3010	149.52
28	Au	3226	2987	194.86
29	Au	3211	2972	4.78
30	Au	3192	2956	0.02
31	Au	3182	2946	0.07
32	Au	1610	1491	12.45
33	Au	1431	1325	0.10
34	Au	1422	1316	0.75
35	Au	1385	1282	0.18
36	Au	1315	1217	0.00
37	Au	1114	1032	0.09
38	Au	991	917	0.41
39	Au	855	792	0.62
40	Au	779	721	1.21
41	Au	766	709	5.32
42	Au	264	244	0.00
43	Au	161	149	0.00
44	Au	139	129	0.00
45	Au	51	48	0.00
46	Au	35	32	0.00
47	Bg	3251	3010	0.00
48	Bg	3219	2980	0.00
49	Bg	3201	2964	0.00
50	Bg	3186	2949	0.00
51	Bg	3182	2946	0.00
52	Bg	1610	1491	0.00
53	Bg	1432	1326	0.00
54	Bg	1415	1310	0.00
55	Bg	1410	1306	0.00
56	Bg	1349	1249	0.00
57	Bg	1296	1199	0.00
58	Bg	1059	980	0.00
59	Bg	920	852	0.00
60	Bg	806	747	0.00
61	Bg	769	712	0.00
62	Bg	263	243	0.00
63	Bg	175	162	0.00
64	Bg	109	101	0.00
65	Bg	85	79	0.00
66	Bu	3252	3011	89.72
67	Bu	3177	2941	63.41
68	Bu	3173	2937	226.88
69	Bu	3166	2932	16.62
70	Bu	3157	2923	2.81
71	Bu	3155	2921	0.55
72	Bu	1626	1506	9.29
73	Bu	1619	1499	1.31
74	Bu	1608	1489	1.01
75	Bu	1602	1483	0.82
76	Bu	1599	1481	0.05
77	Bu	1533	1419	3.22
78	Bu	1529	1416	2.32
79	Bu	1489	1378	0.82
80	Bu	1408	1304	1.30
81	Bu	1318	1220	1.66
82	Bu	1191	1103	4.75
83	Bu	1147	1062	0.21
84	Bu	1124	1040	0.32
85	Bu	1060	981	0.02
86	Bu	964	893	3.19
87	Bu	503	466	0.02
88	Bu	423	392	0.12
89	Bu	255	237	0.01
90	Bu	55	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70366.7 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 65145.5 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 CISD/6-31G*

A	B	C
0.28668	0.00853	0.00841

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	-0.000	-0.762	0.000
C3	-1.399	1.364	0.000
C4	1.399	-1.364	0.000
C5	-1.399	2.888	0.000
C6	1.399	-2.888	0.000
C7	-2.798	3.491	0.000
C8	2.798	-3.491	0.000
C9	-2.788	5.014	0.000
C10	2.788	-5.014	0.000
H11	0.547	1.122	0.872
H12	0.547	1.122	-0.872
H13	-0.547	-1.122	0.872
H14	-0.547	-1.122	-0.872
H15	-1.947	1.004	-0.872
H16	-1.947	1.004	0.872
H17	1.947	-1.004	-0.872
H18	1.947	-1.004	0.872
H19	-0.852	3.249	0.872
H20	-0.852	3.249	-0.872
H21	0.852	-3.249	0.872
H22	0.852	-3.249	-0.872
H23	-3.344	3.132	-0.872
H24	-3.344	3.132	0.872
H25	3.344	-3.132	-0.872
H26	3.344	-3.132	0.872
H27	-3.798	5.418	0.000
H28	-2.276	5.401	0.878
H29	-2.276	5.401	-0.878
H30	3.798	-5.418	0.000
H31	2.276	-5.401	0.878
H32	2.276	-5.401	-0.878

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		1.5233	1.5235	2.5451	2.5452	3.9084	3.9090	5.0908	5.0848	6.4133	1.0908	1.0908	2.1466	2.1466	2.1468	2.1468	2.7691	2.7691	2.7699	2.7699	4.1916	4.1916	4.1907	4.1907	5.2060	5.2060	6.0085	5.2414	5.2414	7.2531	6.6277	6.6277
C2	1.5233		2.5451	1.5235	3.9084	2.5452	5.0908	3.9090	6.4133	5.0848	2.1466	2.1466	1.0908	1.0908	2.7691	2.7691	2.1468	2.1468	4.1916	4.1916	2.7699	2.7699	5.2060	5.2060	4.1907	4.1907	7.2531	6.6277	6.6277	6.0085	5.2414	5.2414
C3	1.5235	2.5451		3.9086	1.5234	5.0903	2.5457	6.4183	3.9049	7.6299	2.1468	2.1468	2.7690	2.7690	1.0909	1.0909	4.1911	4.1911	2.1472	2.1472	5.2067	5.2067	2.7689	2.7689	6.5936	6.5936	4.7099	4.2229	4.2229	8.5443	7.7488	7.7488
C4	2.5451	1.5235	3.9086		5.0903	1.5234	6.4183	2.5457	7.6299	3.9049	2.7690	2.7690	2.1468	2.1468	4.1911	4.1911	1.0909	1.0909	5.2067	5.2067	2.1472	2.1472	6.5936	6.5936	2.7689	2.7689	8.5443	7.7488	7.7488	4.7099	4.2229	4.2229
C5	2.5452	3.9084	1.5234	5.0903		6.4177	1.5234	7.6360	2.5396	8.9425	2.7691	2.7691	4.1908	4.1908	2.1466	2.1466	5.2060	5.2060	1.0910	1.0910	6.5943	6.5943	2.1455	2.1455	7.7132	7.7132	3.4862	2.8027	2.8027	9.7974	9.1091	9.1091
C6	3.9084	2.5452	5.0903	1.5234	6.4177		7.6360	1.5234	8.9425	2.5396	4.1908	4.1908	2.7691	2.7691	5.2060	5.2060	2.1466	2.1466	6.5943	6.5943	1.0910	1.0910	7.7132	7.7132	2.1455	2.1455	9.7974	9.1091	9.1091	3.4862	2.8027	2.8027
C7	3.9090	5.0908	2.5457	6.4183	1.5234	7.6360		8.9483	1.5226	10.1756	4.1912	4.1912	5.2065	5.2065	2.7697	2.7697	6.5940	6.5940	2.1460	2.1460	7.7145	7.7145	1.0900	1.0900	9.0748	9.0748	2.1704	2.1657	2.1657	11.0849	10.2754	10.2754
C8	5.0908	3.9090	6.4183	2.5457	7.6360	1.5234	8.9483		10.1756	1.5226	5.2065	5.2065	4.1912	4.1912	6.5940	6.5940	2.7697	2.7697	7.7145	7.7145	2.1460	2.1460	9.0748	9.0748	1.0900	1.0900	11.0849	10.2754	10.2754	2.1704	2.1657	2.1657
C9	5.0848	6.4133	3.9049	7.6299	2.5396	8.9425	1.5226	10.1756		11.4738	5.1994	5.1994	6.5901	6.5901	4.1888	4.1888	7.7068	7.7068	2.7611	2.7611	9.0710	9.0710	2.1477	2.1477	10.2331	10.2331	1.0874	1.0880	1.0880	12.3366	11.6137	11.6137
C10	6.4133	5.0848	7.6299	3.9049	8.9425	2.5396	10.1756	1.5226	11.4738		6.5901	6.5901	5.1994	5.1994	7.7068	7.7068	4.1888	4.1888	9.0710	9.0710	2.7611	2.7611	10.2331	10.2331	2.1477	2.1477	12.3366	11.6137	11.6137	1.0874	1.0880	1.0880
H11	1.0908	2.1466	2.1468	2.7690	2.7691	4.1908	4.1912	5.2065	5.1994	6.5901		1.7443	2.4965	3.0455	3.0457	2.4967	3.0856	2.5452	2.5460	3.0863	4.3812	4.7156	4.7145	4.3801	5.3811	5.0907	6.1721	5.1263	5.4169	7.3548	6.7478	6.9711
H12	1.0908	2.1466	2.1468	2.7690	2.7691	4.1908	4.1912	5.2065	5.1994	6.5901	1.7443		3.0455	2.4965	2.4967	3.0457	2.5452	3.0856	3.0863	2.5460	4.7156	4.3812	4.3801	4.7145	5.0907	5.3811	6.1721	5.4169	5.1263	7.3548	6.9711	6.7478
H13	2.1466	1.0908	2.7690	2.1468	4.1908	2.7691	5.2065	4.1912	6.5901	5.1994	2.4965	3.0455		1.7443	3.0856	2.5452	3.0457	2.4967	4.3812	4.7156	2.5460	3.0863	5.3811	5.0907	4.7145	4.3801	7.3548	6.7478	6.9711	6.1721	5.1263	5.4169
H14	2.1466	1.0908	2.7690	2.1468	4.1908	2.7691	5.2065	4.1912	6.5901	5.1994	3.0455	2.4965	1.7443		2.5452	3.0856	2.4967	3.0457	4.7156	4.3812	3.0863	2.5460	5.0907	5.3811	4.3801	4.7145	7.3548	6.9711	6.7478	6.1721	5.4169	5.1263
H15	2.1468	2.7691	1.0909	4.1911	2.1466	5.2060	2.7697	6.5940	4.1888	7.7068	3.0457	2.4967	3.0856	2.5452		1.7444	4.3807	4.7152	3.0460	2.4970	5.3818	5.0912	2.5455	3.0856	6.7156	6.9383	4.8649	4.7437	4.4089	8.6602	7.8687	7.6715
H16	2.1468	2.7691	1.0909	4.1911	2.1466	5.2060	2.7697	6.5940	4.1888	7.7068	2.4967	3.0457	2.5452	3.0856	1.7444		4.7152	4.3807	2.4970	3.0460	5.0912	5.3818	3.0856	2.5455	6.9383	6.7156	4.8649	4.4089	4.7437	8.6602	7.6715	7.8687
H17	2.7691	2.1468	4.1911	1.0909	5.2060	2.1466	6.5940	2.7697	7.7068	4.1888	3.0856	2.5452	3.0457	2.4967	4.3807	4.7152		1.7444	5.3818	5.0912	3.0460	2.4970	6.7156	6.9383	2.5455	3.0856	8.6602	7.8687	7.6715	4.8649	4.7437	4.4089
H18	2.7691	2.1468	4.1911	1.0909	5.2060	2.1466	6.5940	2.7697	7.7068	4.1888	2.5452	3.0856	2.4967	3.0457	4.7152	4.3807	1.7444		5.0912	5.3818	2.4970	3.0460	6.9383	6.7156	3.0856	2.5455	8.6602	7.6715	7.8687	4.8649	4.4089	4.7437
H19	2.7699	4.1916	2.1472	5.2067	1.0910	6.5943	2.1460	7.7145	2.7611	9.0710	2.5460	3.0863	4.3812	4.7156	3.0460	2.4970	5.3818	5.0912		1.7444	6.7172	6.9400	3.0440	2.4949	7.8333	7.6367	3.7604	2.5803	3.1180	9.8737	9.1977	9.3628
H20	2.7699	4.1916	2.1472	5.2067	1.0910	6.5943	2.1460	7.7145	2.7611	9.0710	3.0863	2.5460	4.7156	4.3812	2.4970	3.0460	5.0912	5.3818	1.7444		6.9400	6.7172	2.4949	3.0440	7.6367	7.8333	3.7604	3.1180	2.5803	9.8737	9.3628	9.1977
H21	4.1916	2.7699	5.2067	2.1472	6.5943	1.0910	7.7145	2.1460	9.0710	2.7611	4.3812	4.7156	2.5460	3.0863	5.3818	5.0912	3.0460	2.4970	6.7172	6.9400		1.7444	7.8333	7.6367	3.0440	2.4949	9.8737	9.1977	9.3628	3.7604	2.5803	3.1180
H22	4.1916	2.7699	5.2067	2.1472	6.5943	1.0910	7.7145	2.1460	9.0710	2.7611	4.7156	4.3812	3.0863	2.5460	5.0912	5.3818	2.4970	3.0460	6.9400	6.7172	1.7444		7.6367	7.8333	2.4949	3.0440	9.8737	9.3628	9.1977	3.7604	3.1180	2.5803
H23	4.1907	5.2060	2.7689	6.5936	2.1455	7.7132	1.0900	9.0748	2.1477	10.2331	4.7145	4.3801	5.3811	5.0907	2.5455	3.0856	6.7156	6.9383	3.0440	2.4949	7.8333	7.6367		1.7435	9.1634	9.3278	2.4884	3.0585	2.5084	11.1741	10.3658	10.2170
H24	4.1907	5.2060	2.7689	6.5936	2.1455	7.7132	1.0900	9.0748	2.1477	10.2331	4.3801	4.7145	5.0907	5.3811	3.0856	2.5455	6.9383	6.7156	2.4949	3.0440	7.6367	7.8333	1.7435		9.3278	9.1634	2.4884	2.5084	3.0585	11.1741	10.2170	10.3658
H25	5.2060	4.1907	6.5936	2.7689	7.7132	2.1455	9.0748	1.0900	10.2331	2.1477	5.3811	5.0907	4.7145	4.3801	6.7156	6.9383	2.5455	3.0856	7.8333	7.6367	3.0440	2.4949	9.1634	9.3278		1.7435	11.1741	10.3658	10.2170	2.4884	3.0585	2.5084
H26	5.2060	4.1907	6.5936	2.7689	7.7132	2.1455	9.0748	1.0900	10.2331	2.1477	5.0907	5.3811	4.3801	4.7145	6.9383	6.7156	3.0856	2.5455	7.6367	7.8333	2.4949	3.0440	9.3278	9.1634	1.7435		11.1741	10.2170	10.3658	2.4884	2.5084	3.0585
H27	6.0085	7.2531	4.7099	8.5443	3.4862	9.7974	2.1704	11.0849	1.0874	12.3366	6.1721	6.1721	7.3548	7.3548	4.8649	4.8649	8.6602	8.6602	3.7604	3.7604	9.8737	9.8737	2.4884	2.4884	11.1741	11.1741		1.7573	1.7573	13.2325	12.4378	12.4378
H28	5.2414	6.6277	4.2229	7.7488	2.8027	9.1091	2.1657	10.2754	1.0880	11.6137	5.1263	5.4169	6.7478	6.9711	4.7437	4.4089	7.8687	7.6715	2.5803	3.1180	9.1977	9.3628	3.0585	2.5084	10.3658	10.2170	1.7573		1.7565	12.4378	11.7214	11.8523
H29	5.2414	6.6277	4.2229	7.7488	2.8027	9.1091	2.1657	10.2754	1.0880	11.6137	5.4169	5.1263	6.9711	6.7478	4.4089	4.7437	7.6715	7.8687	3.1180	2.5803	9.3628	9.1977	2.5084	3.0585	10.2170	10.3658	1.7573	1.7565		12.4378	11.8523	11.7214
H30	7.2531	6.0085	8.5443	4.7099	9.7974	3.4862	11.0849	2.1704	12.3366	1.0874	7.3548	7.3548	6.1721	6.1721	8.6602	8.6602	4.8649	4.8649	9.8737	9.8737	3.7604	3.7604	11.1741	11.1741	2.4884	2.4884	13.2325	12.4378	12.4378		1.7573	1.7573
H31	6.6277	5.2414	7.7488	4.2229	9.1091	2.8027	10.2754	2.1657	11.6137	1.0880	6.7478	6.9711	5.1263	5.4169	7.8687	7.6715	4.7437	4.4089	9.1977	9.3628	2.5803	3.1180	10.3658	10.2170	3.0585	2.5084	12.4378	11.7214	11.8523	1.7573		1.7565
H32	6.6277	5.2414	7.7488	4.2229	9.1091	2.8027	10.2754	2.1657	11.6137	1.0880	6.9711	6.7478	5.4169	5.1263	7.6715	7.8687	4.4089	4.7437	9.3628	9.1977	3.1180	2.5803	10.2170	10.3658	2.5084	3.0585	12.4378	11.8523	11.7214	1.7573	1.7565

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.299		C1	C2	H13	109.283
C1	C2	H14	109.283		C1	C3	C5	113.303
C1	C3	H15	109.283		C1	C3	H16	109.283
C2	C1	C3	113.299		C2	C1	H11	109.283
C2	C1	H12	109.283		C2	C4	C6	113.303
C2	C4	H17	109.283		C2	C4	H18	109.283
C3	C1	H11	109.279		C3	C1	H12	109.279
C3	C5	C7	113.344		C3	C5	H19	109.321
C3	C5	H20	109.321		C4	C2	H13	109.279
C4	C2	H14	109.279		C4	C6	C8	113.344
C4	C6	H21	109.321		C4	C6	H22	109.321
C5	C3	H15	109.276		C5	C3	H16	109.276
C5	C7	C9	112.970		C5	C7	H23	109.240
C5	C7	H24	109.240		C6	C4	H17	109.276
C6	C4	H18	109.276		C6	C8	C10	112.970
C6	C8	H25	109.240		C6	C8	H26	109.240
C7	C5	H19	109.222		C7	C5	H20	109.222
C7	C9	H27	111.434		C7	C9	H28	111.023
C7	C9	H29	111.023		C8	C6	H21	109.222
C8	C6	H22	109.222		C8	C10	H30	111.434
C8	C10	H31	111.023		C8	C10	H32	111.023
C9	C7	H23	109.473		C9	C7	H24	109.473
C10	C8	H25	109.473		C10	C8	H26	109.473
H11	C1	H12	106.172		H13	C2	H14	106.172
H15	C3	H16	106.173		H17	C4	H18	106.173
H19	C5	H20	106.160		H21	C6	H22	106.160
H23	C7	H24	106.220		H25	C8	H26	106.220
H27	C9	H28	107.768		H27	C9	H29	107.768
H28	C9	H29	107.655		H30	C10	H31	107.768
H30	C10	H32	107.768		H31	C10	H32	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability