All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-392.253634
Energy at 298.15K	-392.277086
HF Energy	-391.374067
Nuclear repulsion energy	508.837910

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 MP2/LANL2DZ

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	3115	3000	0.00
2	Ag	3018	2907	0.00
3	Ag	3012	2900	0.00
4	Ag	3006	2895	0.00
5	Ag	3001	2891	0.00
6	Ag	2999	2889	0.00
7	Ag	1545	1488	0.00
8	Ag	1536	1480	0.00
9	Ag	1532	1476	0.00
10	Ag	1525	1469	0.00
11	Ag	1520	1464	0.00
12	Ag	1456	1402	0.00
13	Ag	1431	1378	0.00
14	Ag	1422	1369	0.00
15	Ag	1406	1354	0.00
16	Ag	1314	1266	0.00
17	Ag	1161	1118	0.00
18	Ag	1089	1049	0.00
19	Ag	1083	1043	0.00
20	Ag	1033	995	0.00
21	Ag	1015	978	0.00
22	Ag	893	860	0.00
23	Ag	496	478	0.00
24	Ag	354	341	0.00
25	Ag	218	210	0.00
26	Ag	130	126	0.00
27	Au	3114	2999	183.85
28	Au	3087	2973	235.85
29	Au	3074	2960	0.52
30	Au	3056	2943	0.22
31	Au	3046	2933	0.08
32	Au	1542	1485	17.20
33	Au	1352	1302	0.33
34	Au	1341	1291	0.59
35	Au	1321	1272	0.19
36	Au	1269	1222	0.02
37	Au	1071	1031	0.18
38	Au	968	932	0.73
39	Au	844	813	0.82
40	Au	761	733	2.13
41	Au	704	678	10.07
42	Au	226	218	0.00
43	Au	132	127	0.00
44	Au	117	113	0.00
45	Au	45	43	0.00
46	Au	28	27	0.01
47	Bg	3114	2999	0.00
48	Bg	3081	2968	0.00
49	Bg	3065	2952	0.00
50	Bg	3050	2937	0.00
51	Bg	3044	2931	0.00
52	Bg	1542	1485	0.00
53	Bg	1351	1301	0.00
54	Bg	1342	1292	0.00
55	Bg	1330	1281	0.00
56	Bg	1294	1247	0.00
57	Bg	1262	1216	0.00
58	Bg	1026	989	0.00
59	Bg	904	870	0.00
60	Bg	795	766	0.00
61	Bg	738	711	0.00
62	Bg	226	217	0.00
63	Bg	144	138	0.00
64	Bg	91	88	0.00
65	Bg	72	69	0.00
66	Bu	3115	3000	109.70
67	Bu	3019	2907	175.89
68	Bu	3012	2901	177.48
69	Bu	3010	2899	42.56
70	Bu	3003	2892	0.82
71	Bu	3000	2889	0.04
72	Bu	1547	1490	22.68
73	Bu	1542	1485	2.11
74	Bu	1531	1474	0.72
75	Bu	1526	1470	0.09
76	Bu	1520	1464	0.10
77	Bu	1456	1402	10.36
78	Bu	1429	1376	0.72
79	Bu	1424	1371	2.83
80	Bu	1370	1319	0.17
81	Bu	1250	1204	0.79
82	Bu	1124	1083	15.21
83	Bu	1088	1048	0.43
84	Bu	1057	1018	0.43
85	Bu	980	944	0.02
86	Bu	906	873	4.94
87	Bu	468	450	0.06
88	Bu	393	379	0.16
89	Bu	236	227	0.03
90	Bu	50	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66963.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 64492.7 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 MP2/LANL2DZ

A	B	C
0.27426	0.00815	0.00804

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.780	0.000
C2	0.000	-0.780	0.000
C3	-1.436	1.392	0.000
C4	1.436	-1.392	0.000
C5	-1.436	2.952	0.000
C6	1.436	-2.952	0.000
C7	-2.871	3.564	0.000
C8	2.871	-3.564	0.000
C9	-2.858	5.125	0.000
C10	2.858	-5.125	0.000
H11	0.551	1.144	0.893
H12	0.551	1.144	-0.893
H13	-0.551	-1.144	0.893
H14	-0.551	-1.144	-0.893
H15	-1.985	1.025	-0.894
H16	-1.985	1.025	0.894
H17	1.985	-1.025	-0.894
H18	1.985	-1.025	0.894
H19	-0.883	3.313	0.893
H20	-0.883	3.313	-0.893
H21	0.883	-3.313	0.893
H22	0.883	-3.313	-0.893
H23	-3.418	3.196	-0.892
H24	-3.418	3.196	0.892
H25	3.418	-3.196	-0.892
H26	3.418	-3.196	0.892
H27	-3.884	5.536	0.000
H28	-2.333	5.508	0.895
H29	-2.333	5.508	-0.895
H30	3.884	-5.536	0.000
H31	2.333	-5.508	0.895
H32	2.333	-5.508	-0.895

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		1.5605	1.5606	2.6036	2.6034	3.9988	3.9994	5.2076	5.2006	6.5607	1.1108	1.1108	2.1916	2.1916	2.1905	2.1905	2.8282	2.8282	2.8272	2.8272	4.2817	4.2817	4.2791	4.2791	5.3183	5.3183	6.1405	5.3476	5.3476	7.4151	6.7667	6.7667
C2	1.5605		2.6036	1.5606	3.9988	2.6034	5.2076	3.9994	6.5607	5.2006	2.1916	2.1916	1.1108	1.1108	2.8282	2.8282	2.1905	2.1905	4.2817	4.2817	2.8272	2.8272	5.3183	5.3183	4.2791	4.2791	7.4151	6.7667	6.7667	6.1405	5.3476	5.3476
C3	1.5606	2.6036		3.9991	1.5603	5.2069	2.6041	6.5660	3.9953	7.8042	2.1925	2.1925	2.8299	2.8299	1.1108	1.1108	4.2827	4.2827	2.1898	2.1898	5.3207	5.3207	2.8246	2.8246	6.7376	6.7376	4.8137	4.3073	4.3073	8.7348	7.9127	7.9127
C4	2.6036	1.5606	3.9991		5.2069	1.5603	6.5660	2.6041	7.8042	3.9953	2.8299	2.8299	2.1925	2.1925	4.2827	4.2827	1.1108	1.1108	5.3207	5.3207	2.1898	2.1898	6.7376	6.7376	2.8246	2.8246	8.7348	7.9127	7.9127	4.8137	4.3073	4.3073
C5	2.6034	3.9988	1.5603	5.2069		6.5651	1.5607	7.8110	2.5973	9.1475	2.8311	2.8311	4.2842	4.2842	2.1934	2.1934	5.3216	5.3216	1.1107	1.1107	6.7398	6.7398	2.1870	2.1870	7.8832	7.8832	3.5599	2.8532	2.8532	10.0174	9.3047	9.3047
C6	3.9988	2.6034	5.2069	1.5603	6.5651		7.8110	1.5607	9.1475	2.5973	4.2842	4.2842	2.8311	2.8311	5.3216	5.3216	2.1934	2.1934	6.7398	6.7398	1.1107	1.1107	7.8832	7.8832	2.1870	2.1870	10.0174	9.3047	9.3047	3.5599	2.8532	2.8532
C7	3.9994	5.2076	2.6041	6.5660	1.5607	7.8110		9.1539	1.5611	10.4083	4.2860	4.2860	5.3242	5.3242	2.8337	2.8337	6.7414	6.7414	2.1940	2.1940	7.8862	7.8862	1.1091	1.1091	9.2760	9.2760	2.2167	2.2069	2.2069	11.3338	10.4974	10.4974
C8	5.2076	3.9994	6.5660	2.6041	7.8110	1.5607	9.1539		10.4083	1.5611	5.3242	5.3242	4.2860	4.2860	6.7414	6.7414	2.8337	2.8337	7.8862	7.8862	2.1940	2.1940	9.2760	9.2760	1.1091	1.1091	11.3338	10.4974	10.4974	2.2167	2.2069	2.2069
C9	5.2006	6.5607	3.9953	7.8042	2.5973	9.1475	1.5611	10.4083		11.7364	5.3171	5.3171	6.7394	6.7394	4.2859	4.2859	7.8792	7.8792	2.8251	2.8251	9.2736	9.2736	2.1983	2.1983	10.4602	10.4602	1.1056	1.1061	1.1061	12.6143	11.8666	11.8666
C10	6.5607	5.2006	7.8042	3.9953	9.1475	2.5973	10.4083	1.5611	11.7364		6.7394	6.7394	5.3171	5.3171	7.8792	7.8792	4.2859	4.2859	9.2736	9.2736	2.8251	2.8251	10.4602	10.4602	2.1983	2.1983	12.6143	11.8666	11.8666	1.1056	1.1061	1.1061
H11	1.1108	2.1916	2.1925	2.8299	2.8311	4.2842	4.2860	5.3242	5.3171	6.7394		1.7870	2.5388	3.1046	3.1044	2.5385	3.1551	2.6002	2.6006	3.1553	4.4690	4.8130	4.8113	4.4678	5.4987	5.2008	6.3058	5.2313	5.5285	7.5185	6.8864	7.1149
H12	1.1108	2.1916	2.1925	2.8299	2.8311	4.2842	4.2860	5.3242	5.3171	6.7394	1.7870		3.1046	2.5388	2.5385	3.1044	2.6002	3.1551	3.1553	2.6006	4.8130	4.4690	4.4678	4.8113	5.2008	5.4987	6.3058	5.5285	5.2313	7.5185	7.1149	6.8864
H13	2.1916	1.1108	2.8299	2.1925	4.2842	2.8311	5.3242	4.2860	6.7394	5.3171	2.5388	3.1046		1.7870	3.1551	2.6002	3.1044	2.5385	4.4690	4.8130	2.6006	3.1553	5.4987	5.2008	4.8113	4.4678	7.5185	6.8864	7.1149	6.3058	5.2313	5.5285
H14	2.1916	1.1108	2.8299	2.1925	4.2842	2.8311	5.3242	4.2860	6.7394	5.3171	3.1046	2.5388	1.7870		2.6002	3.1551	2.5385	3.1044	4.8130	4.4690	3.1553	2.6006	5.2008	5.4987	4.4678	4.8113	7.5185	7.1149	6.8864	6.3058	5.5285	5.2313
H15	2.1905	2.8282	1.1108	4.2827	2.1934	5.3216	2.8337	6.7414	4.2859	7.8792	3.1044	2.5385	3.1551	2.6002		1.7871	4.4682	4.8123	3.1047	2.5390	5.4992	5.2009	2.6005	3.1545	6.8561	7.0848	4.9751	4.8390	4.4963	8.8487	8.0331	7.8315
H16	2.1905	2.8282	1.1108	4.2827	2.1934	5.3216	2.8337	6.7414	4.2859	7.8792	2.5385	3.1044	2.6002	3.1551	1.7871		4.8123	4.4682	2.5390	3.1047	5.2009	5.4992	3.1545	2.6005	7.0848	6.8561	4.9751	4.4963	4.8390	8.8487	7.8315	8.0331
H17	2.8282	2.1905	4.2827	1.1108	5.3216	2.1934	6.7414	2.8337	7.8792	4.2859	3.1551	2.6002	3.1044	2.5385	4.4682	4.8123		1.7871	5.4992	5.2009	3.1047	2.5390	6.8561	7.0848	2.6005	3.1545	8.8487	8.0331	7.8315	4.9751	4.8390	4.4963
H18	2.8282	2.1905	4.2827	1.1108	5.3216	2.1934	6.7414	2.8337	7.8792	4.2859	2.6002	3.1551	2.5385	3.1044	4.8123	4.4682	1.7871		5.2009	5.4992	2.5390	3.1047	7.0848	6.8561	3.1545	2.6005	8.8487	7.8315	8.0331	4.9751	4.4963	4.8390
H19	2.8272	4.2817	2.1898	5.3207	1.1107	6.7398	2.1940	7.8862	2.8251	9.2736	2.6006	3.1553	4.4690	4.8130	3.1047	2.5390	5.4992	5.2009		1.7865	6.8575	7.0864	3.1023	2.5372	8.0031	7.8014	3.8400	2.6306	3.1809	10.0913	9.3893	9.5581
H20	2.8272	4.2817	2.1898	5.3207	1.1107	6.7398	2.1940	7.8862	2.8251	9.2736	3.1553	2.6006	4.8130	4.4690	2.5390	3.1047	5.2009	5.4992	1.7865		7.0864	6.8575	2.5372	3.1023	7.8014	8.0031	3.8400	3.1809	2.6306	10.0913	9.5581	9.3893
H21	4.2817	2.8272	5.3207	2.1898	6.7398	1.1107	7.8862	2.1940	9.2736	2.8251	4.4690	4.8130	2.6006	3.1553	5.4992	5.2009	3.1047	2.5390	6.8575	7.0864		1.7865	8.0031	7.8014	3.1023	2.5372	10.0913	9.3893	9.5581	3.8400	2.6306	3.1809
H22	4.2817	2.8272	5.3207	2.1898	6.7398	1.1107	7.8862	2.1940	9.2736	2.8251	4.8130	4.4690	3.1553	2.6006	5.2009	5.4992	2.5390	3.1047	7.0864	6.8575	1.7865		7.8014	8.0031	2.5372	3.1023	10.0913	9.5581	9.3893	3.8400	3.1809	2.6306
H23	4.2791	5.3183	2.8246	6.7376	2.1870	7.8832	1.1091	9.2760	2.1983	10.4602	4.8113	4.4678	5.4987	5.2008	2.6005	3.1545	6.8561	7.0848	3.1023	2.5372	8.0031	7.8014		1.7840	9.3580	9.5265	2.5477	3.1175	2.5545	11.4174	10.5840	10.4320
H24	4.2791	5.3183	2.8246	6.7376	2.1870	7.8832	1.1091	9.2760	2.1983	10.4602	4.4678	4.8113	5.2008	5.4987	3.1545	2.6005	7.0848	6.8561	2.5372	3.1023	7.8014	8.0031	1.7840		9.5265	9.3580	2.5477	2.5545	3.1175	11.4174	10.4320	10.5840
H25	5.3183	4.2791	6.7376	2.8246	7.8832	2.1870	9.2760	1.1091	10.4602	2.1983	5.4987	5.2008	4.8113	4.4678	6.8561	7.0848	2.6005	3.1545	8.0031	7.8014	3.1023	2.5372	9.3580	9.5265		1.7840	11.4174	10.5840	10.4320	2.5477	3.1175	2.5545
H26	5.3183	4.2791	6.7376	2.8246	7.8832	2.1870	9.2760	1.1091	10.4602	2.1983	5.2008	5.4987	4.4678	4.8113	7.0848	6.8561	3.1545	2.6005	7.8014	8.0031	2.5372	3.1023	9.5265	9.3580	1.7840		11.4174	10.4320	10.5840	2.5477	2.5545	3.1175
H27	6.1405	7.4151	4.8137	8.7348	3.5599	10.0174	2.2167	11.3338	1.1056	12.6143	6.3058	6.3058	7.5185	7.5185	4.9751	4.9751	8.8487	8.8487	3.8400	3.8400	10.0913	10.0913	2.5477	2.5477	11.4174	11.4174		1.7914	1.7914	13.5256	12.7055	12.7055
H28	5.3476	6.7667	4.3073	7.9127	2.8532	9.3047	2.2069	10.4974	1.1061	11.8666	5.2313	5.5285	6.8864	7.1149	4.8390	4.4963	8.0331	7.8315	2.6306	3.1809	9.3893	9.5581	3.1175	2.5545	10.5840	10.4320	1.7914		1.7900	12.7055	11.9638	12.0970
H29	5.3476	6.7667	4.3073	7.9127	2.8532	9.3047	2.2069	10.4974	1.1061	11.8666	5.5285	5.2313	7.1149	6.8864	4.4963	4.8390	7.8315	8.0331	3.1809	2.6306	9.5581	9.3893	2.5545	3.1175	10.4320	10.5840	1.7914	1.7900		12.7055	12.0970	11.9638
H30	7.4151	6.1405	8.7348	4.8137	10.0174	3.5599	11.3338	2.2167	12.6143	1.1056	7.5185	7.5185	6.3058	6.3058	8.8487	8.8487	4.9751	4.9751	10.0913	10.0913	3.8400	3.8400	11.4174	11.4174	2.5477	2.5477	13.5256	12.7055	12.7055		1.7914	1.7914
H31	6.7667	5.3476	7.9127	4.3073	9.3047	2.8532	10.4974	2.2069	11.8666	1.1061	6.8864	7.1149	5.2313	5.5285	8.0331	7.8315	4.8390	4.4963	9.3893	9.5581	2.6306	3.1809	10.5840	10.4320	3.1175	2.5545	12.7055	11.9638	12.0970	1.7914		1.7900
H32	6.7667	5.3476	7.9127	4.3073	9.3047	2.8532	10.4974	2.2069	11.8666	1.1061	7.1149	6.8864	5.5285	5.2313	7.8315	8.0331	4.4963	4.8390	9.5581	9.3893	3.1809	2.6306	10.4320	10.5840	2.5545	3.1175	12.7055	12.0970	11.9638	1.7914	1.7900

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.061		C1	C2	H13	109.094
C1	C2	H14	109.094		C1	C3	C5	113.060
C1	C3	H15	109.003		C1	C3	H16	109.003
C2	C1	C3	113.061		C2	C1	H11	109.094
C2	C1	H12	109.094		C2	C4	C6	113.060
C2	C4	H17	109.003		C2	C4	H18	109.003
C3	C1	H11	109.159		C3	C1	H12	109.159
C3	C5	C7	113.103		C3	C5	H19	108.977
C3	C5	H20	108.977		C4	C2	H13	109.159
C4	C2	H14	109.159		C4	C6	C8	113.103
C4	C6	H21	108.977		C4	C6	H22	108.977
C5	C3	H15	109.243		C5	C3	H16	109.243
C5	C7	C9	112.607		C5	C7	H23	108.826
C5	C7	H24	108.826		C6	C4	H17	109.243
C6	C4	H18	109.243		C6	C8	C10	112.607
C6	C8	H25	108.826		C6	C8	H26	108.826
C7	C5	H19	109.269		C7	C5	H20	109.269
C7	C9	H27	111.313		C7	C9	H28	110.511
C7	C9	H29	110.511		C8	C6	H21	109.269
C8	C6	H22	109.269		C8	C10	H30	111.313
C8	C10	H31	110.511		C8	C10	H32	110.511
C9	C7	H23	109.670		C9	C7	H24	109.670
C10	C8	H25	109.670		C10	C8	H26	109.670
H11	C1	H12	107.099		H13	C2	H14	107.099
H15	C3	H16	107.114		H17	C4	H18	107.114
H19	C5	H20	107.067		H21	C6	H22	107.067
H23	C7	H24	107.083		H25	C8	H26	107.083
H27	C9	H28	108.185		H27	C9	H29	108.185
H28	C9	H29	108.027		H30	C10	H31	108.185
H30	C10	H32	108.185		H31	C10	H32	108.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability